============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 2 1.000 21.898 27.214 -11.375 -99.200 -91.000 PHE 4 1.000 18.550 22.810 -14.780 -99.200 -91.000 PHE 13 1.000 21.373 18.456 -34.132 -99.200 -91.000 PHE 20 1.000 17.746 5.005 -36.506 -99.200 -91.000 TYR 32 0.840 19.589 -6.569 -36.258 -99.200 -91.000 TYR 38 0.840 28.524 -4.116 -36.651 -99.200 -91.000 TRP 47 1.040 27.430 7.889 -42.667 -99.200 -91.000 TRP6 47 1.020 26.836 8.170 -44.928 -99.200 -91.000 HIS 55 0.900 33.162 16.386 -30.362 -99.200 -91.000 PHE 60 1.000 39.064 17.784 -40.579 -99.200 -91.000 TYR 79 0.840 12.695 4.661 -24.751 -99.200 -91.000 TYR 104 0.840 43.190 20.371 -42.904 -99.200 -91.000 TYR 110 0.840 43.977 7.407 -41.203 -99.200 -91.000 TYR 123 0.840 39.731 4.046 -26.371 -99.200 -91.000 TYR 148 0.840 57.183 5.175 -33.886 -99.200 -91.000 TRP 156 1.040 37.351 -8.068 -22.747 -99.200 -91.000 TRP6 156 1.020 36.137 -10.001 -23.312 -99.200 -91.000 TRP 165 1.040 39.717 5.133 -39.184 -99.200 -91.000 TRP6 165 1.020 39.648 6.270 -37.125 -99.200 -91.000 TYR 166 0.840 41.432 -2.117 -35.462 -99.200 -91.000 PHE 167 1.000 43.999 6.263 -29.441 -99.200 -91.000 PHE 184 1.000 51.739 3.685 -21.389 -99.200 -91.000 PHE 187 1.000 52.200 4.188 -32.665 -99.200 -91.000 PHE 217 1.000 46.920 -4.510 -33.443 -99.200 -91.000 PHE 235 1.000 48.217 7.724 -18.530 -99.200 -91.000 PHE 242 1.000 39.674 7.609 -20.531 -99.200 -91.000 TYR 267 0.840 3.092 -6.652 -16.769 -99.200 -91.000 PHE 274 1.000 -3.069 -10.647 -3.946 -99.200 -91.000 HIS 281 0.900 -1.673 -4.340 -5.294 -99.200 -91.000 PHE 286 1.000 5.459 4.450 -0.703 -99.200 -91.000 TYR 302 0.840 22.675 12.927 -19.986 -99.200 -91.000 TRP 307 1.040 26.944 24.707 -19.250 -99.200 -91.000 TRP6 307 1.020 28.003 25.502 -17.300 -99.200 -91.000 TYR 317 0.840 33.583 16.568 -8.138 -99.200 -91.000 TYR 318 0.840 30.789 19.213 -11.594 -99.200 -91.000 TYR 325 0.840 22.546 8.379 -9.320 -99.200 -91.000 PHE 341 1.000 7.126 -6.059 -18.258 -99.200 -91.000 PHE 346 1.000 14.111 -16.369 -15.121 -99.200 -91.000 TYR 350 0.840 5.780 -10.685 -21.491 -99.200 -91.000 TYR 362 0.840 25.553 1.520 -20.325 -99.200 -91.000 TYR 365 0.840 30.965 0.871 -22.055 -99.200 -91.000 HIS 380 0.900 35.696 15.064 -1.485 -99.200 -91.000 TYR 384 0.840 37.486 19.314 0.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mddA1 GLY 11 HA2 -0.09 -0.06 0.14 -0.51 4.01 3.49 3mddA1 GLY 11 HA3 0.01 -0.05 0.18 -0.51 4.01 3.64 3mddA1 PHE 12 H 0.24 0.02 0.08 -0.55 8.34 8.13 3mddA1 PHE 12 HA -0.33 0.08 0.45 -0.75 4.62 4.07 3mddA1 PHE 12 HB2 -0.02 -0.02 0.08 -0.04 3.15 3.15 3mddA1 PHE 12 HB3 -0.07 -0.03 -0.01 -0.04 3.06 2.92 3mddA1 PHE 12 HD2 -0.13 -0.02 0.03 -0.04 7.28 7.12 3mddA1 PHE 12 HE2 -0.05 0.00 -0.01 -0.04 7.38 7.28 3mddA1 PHE 12 HZ -0.03 0.00 -0.02 -0.04 7.32 7.23 3mddA1 SER 13 H -0.48 0.22 0.11 -0.55 8.46 7.76 3mddA1 SER 13 HA -0.01 0.01 0.50 -0.75 4.49 4.23 3mddA1 SER 13 HB2 -0.07 0.24 -0.08 -0.04 3.95 3.99 3mddA1 SER 13 HB3 -0.17 0.03 0.02 -0.04 3.93 3.77 3mddA1 PHE 14 H 0.16 0.19 0.05 -0.55 8.34 8.18 3mddA1 PHE 14 HA -0.05 0.20 0.73 -0.75 4.62 4.74 3mddA1 PHE 14 HB2 -0.03 0.01 0.06 -0.04 3.15 3.15 3mddA1 PHE 14 HB3 -0.04 0.02 0.16 -0.04 3.06 3.17 3mddA1 PHE 14 HD2 -0.04 0.00 -0.06 -0.04 7.28 7.14 3mddA1 PHE 14 HE2 -0.04 0.01 -0.05 -0.04 7.38 7.25 3mddA1 PHE 14 HZ 0.00 0.01 -0.04 -0.04 7.32 7.26 3mddA1 GLU 15 H 0.01 0.14 -0.17 -0.55 8.60 8.04 3mddA1 GLU 15 HA 0.06 0.15 0.86 -0.75 4.29 4.60 3mddA1 GLU 15 HB2 0.04 -0.04 0.03 -0.04 2.09 2.08 3mddA1 GLU 15 HB3 0.02 0.00 0.05 -0.04 1.99 2.02 3mddA1 GLU 15 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.25 3mddA1 GLU 15 HG3 0.02 0.30 -0.14 -0.04 2.34 2.47 3mddA1 LEU 16 H 0.04 0.14 0.12 -0.55 8.37 8.12 3mddA1 LEU 16 HA 0.05 0.05 0.50 -0.75 4.35 4.19 3mddA1 LEU 16 HB2 0.05 0.03 0.10 -0.04 1.64 1.78 3mddA1 LEU 16 HB3 0.05 0.06 -0.05 -0.04 1.64 1.65 3mddA1 LEU 16 HG 0.08 -0.10 -0.01 -0.04 1.64 1.58 3mddA1 LEU 16 HD13 0.07 0.03 -0.11 -0.04 0.93 0.88 3mddA1 LEU 16 HD23 0.07 0.01 -0.12 -0.04 0.89 0.81 3mddA1 THR 17 H 0.05 0.05 0.17 -0.55 8.28 8.00 3mddA1 THR 17 HA 0.02 0.25 0.60 -0.75 4.39 4.51 3mddA1 THR 17 HB 0.02 -0.01 0.18 -0.04 4.32 4.48 3mddA1 THR 17 HG23 0.04 0.06 0.04 -0.04 1.22 1.32 3mddA1 GLU 18 H -0.00 0.23 0.17 -0.55 8.60 8.46 3mddA1 GLU 18 HA -0.02 0.14 0.39 -0.75 4.29 4.05 3mddA1 GLU 18 HB2 -0.02 -0.03 0.16 -0.04 2.09 2.16 3mddA1 GLU 18 HB3 -0.04 0.07 -0.05 -0.04 1.99 1.93 3mddA1 GLU 18 HG2 -0.01 0.01 0.07 -0.04 2.34 2.36 3mddA1 GLU 18 HG3 -0.02 0.05 0.04 -0.04 2.34 2.38 3mddA1 GLN 19 H -0.04 0.09 -0.08 -0.55 8.47 7.89 3mddA1 GLN 19 HA -0.25 0.16 0.41 -0.75 4.36 3.93 3mddA1 GLN 19 HB2 -0.07 0.04 0.10 -0.04 2.15 2.18 3mddA1 GLN 19 HB3 -0.00 -0.06 0.05 -0.04 2.02 1.97 3mddA1 GLN 19 HG2 -0.51 -0.01 -0.10 -0.04 2.40 1.74 3mddA1 GLN 19 HG3 -0.27 0.06 0.04 -0.04 2.39 2.18 3mddA1 GLN 19 HE21 0.06 0.06 0.01 -0.04 6.97 7.05 3mddA1 GLN 19 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.63 3mddA1 GLN 20 H 0.02 0.01 -0.36 -0.55 8.47 7.59 3mddA1 GLN 20 HA 0.34 0.09 0.42 -0.75 4.36 4.45 3mddA1 GLN 20 HB2 0.08 0.00 0.15 -0.04 2.15 2.34 3mddA1 GLN 20 HB3 0.13 0.06 -0.01 -0.04 2.02 2.16 3mddA1 GLN 20 HG2 0.22 0.03 0.00 -0.04 2.40 2.61 3mddA1 GLN 20 HG3 0.16 -0.04 0.02 -0.04 2.39 2.48 3mddA1 GLN 20 HE21 0.10 0.08 -0.03 -0.04 6.97 7.08 3mddA1 GLN 20 HE22 0.12 -0.06 -0.04 -0.04 7.69 7.67 3mddA1 LYS 21 H 0.01 0.57 -0.13 -0.55 8.42 8.32 3mddA1 LYS 21 HA 0.03 0.02 0.35 -0.75 4.32 3.96 3mddA1 LYS 21 HB2 -0.01 0.09 0.13 -0.04 1.87 2.03 3mddA1 LYS 21 HB3 -0.00 0.00 -0.02 -0.04 1.79 1.73 3mddA1 LYS 21 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.43 3mddA1 LYS 21 HG3 0.03 -0.05 -0.06 -0.04 1.46 1.33 3mddA1 LYS 21 HD2 0.00 -0.03 -0.23 -0.04 1.69 1.40 3mddA1 LYS 21 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.59 3mddA1 LYS 21 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3mddA1 LYS 21 HE3 0.02 -0.05 -0.07 -0.04 2.99 2.85 3mddA1 GLU 22 H -0.10 0.36 -0.39 -0.55 8.60 7.92 3mddA1 GLU 22 HA -0.05 0.04 0.45 -0.75 4.29 3.97 3mddA1 GLU 22 HB2 -0.17 0.11 0.14 -0.04 2.09 2.13 3mddA1 GLU 22 HB3 -0.29 0.07 -0.04 -0.04 1.99 1.69 3mddA1 GLU 22 HG2 -0.11 0.01 0.00 -0.04 2.34 2.20 3mddA1 GLU 22 HG3 -0.08 -0.01 0.04 -0.04 2.34 2.25 3mddA1 PHE 23 H -0.20 0.46 -0.01 -0.55 8.34 8.03 3mddA1 PHE 23 HA 0.00 0.11 0.56 -0.75 4.62 4.54 3mddA1 PHE 23 HB2 0.02 0.02 0.08 -0.04 3.15 3.23 3mddA1 PHE 23 HB3 0.01 -0.02 -0.10 -0.04 3.06 2.91 3mddA1 PHE 23 HD2 0.00 -0.04 -0.01 -0.04 7.28 7.19 3mddA1 PHE 23 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.27 3mddA1 PHE 23 HZ -0.00 0.03 -0.02 -0.04 7.32 7.29 3mddA1 GLN 24 H 0.15 0.68 -0.14 -0.55 8.47 8.62 3mddA1 GLN 24 HA 0.10 0.03 0.43 -0.75 4.36 4.17 3mddA1 GLN 24 HB2 0.10 -0.01 0.04 -0.04 2.15 2.23 3mddA1 GLN 24 HB3 0.06 0.13 0.13 -0.04 2.02 2.29 3mddA1 GLN 24 HG2 0.04 -0.02 -0.22 -0.04 2.40 2.16 3mddA1 GLN 24 HG3 0.06 0.03 -0.00 -0.04 2.39 2.44 3mddA1 GLN 24 HE21 0.05 -0.02 -0.03 -0.04 6.97 6.92 3mddA1 GLN 24 HE22 0.06 0.03 -0.02 -0.04 7.69 7.72 3mddA1 ALA 25 H 0.04 0.53 -0.15 -0.55 8.40 8.28 3mddA1 ALA 25 HA 0.03 0.00 0.42 -0.75 4.34 4.04 3mddA1 ALA 25 HB3 0.01 0.04 0.12 -0.04 1.41 1.53 3mddA1 THR 26 H 0.05 0.49 -0.18 -0.55 8.28 8.09 3mddA1 THR 26 HA 0.06 -0.00 0.42 -0.75 4.39 4.11 3mddA1 THR 26 HB 0.10 0.12 0.19 -0.04 4.32 4.68 3mddA1 THR 26 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 3mddA1 ALA 27 H 0.10 0.54 -0.22 -0.55 8.40 8.28 3mddA1 ALA 27 HA 0.16 0.02 0.47 -0.75 4.34 4.23 3mddA1 ALA 27 HB3 0.09 0.03 0.13 -0.04 1.41 1.62 3mddA1 ARG 28 H 0.07 0.58 -0.14 -0.55 8.46 8.42 3mddA1 ARG 28 HA 0.02 0.03 0.46 -0.75 4.34 4.09 3mddA1 ARG 28 HB2 -0.01 0.03 0.12 -0.04 1.90 1.99 3mddA1 ARG 28 HB3 0.01 0.09 0.19 -0.04 1.80 2.05 3mddA1 ARG 28 HG2 -0.03 -0.00 -0.11 -0.04 1.67 1.49 3mddA1 ARG 28 HG3 -0.07 -0.06 0.01 -0.04 1.67 1.51 3mddA1 ARG 28 HD2 -0.12 -0.01 -0.02 -0.04 3.22 3.03 3mddA1 ARG 28 HD3 -0.14 -0.00 0.01 -0.04 3.22 3.05 3mddA1 LYS 29 H 0.07 0.67 -0.07 -0.55 8.42 8.53 3mddA1 LYS 29 HA 0.04 0.01 0.40 -0.75 4.32 4.01 3mddA1 LYS 29 HB2 0.05 0.03 0.11 -0.04 1.87 2.02 3mddA1 LYS 29 HB3 0.09 0.12 0.13 -0.04 1.79 2.08 3mddA1 LYS 29 HG2 0.08 -0.00 -0.17 -0.04 1.46 1.32 3mddA1 LYS 29 HG3 0.04 -0.04 0.03 -0.04 1.46 1.45 3mddA1 LYS 29 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.66 3mddA1 LYS 29 HD3 0.05 0.03 -0.02 -0.04 1.68 1.69 3mddA1 LYS 29 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 3mddA1 LYS 29 HE3 0.05 0.01 -0.04 -0.04 2.99 2.96 3mddA1 PHE 30 H 0.21 0.47 -0.24 -0.55 8.34 8.22 3mddA1 PHE 30 HA 0.03 0.02 0.40 -0.75 4.62 4.31 3mddA1 PHE 30 HB2 0.03 0.07 0.10 -0.04 3.15 3.31 3mddA1 PHE 30 HB3 0.03 0.11 0.17 -0.04 3.06 3.33 3mddA1 PHE 30 HD2 0.03 0.03 -0.02 -0.04 7.28 7.28 3mddA1 PHE 30 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.30 3mddA1 PHE 30 HZ 0.01 0.11 0.03 -0.04 7.32 7.43 3mddA1 ALA 31 H 0.10 0.60 -0.16 -0.55 8.40 8.39 3mddA1 ALA 31 HA -0.21 -0.10 0.51 -0.75 4.34 3.78 3mddA1 ALA 31 HB3 0.07 0.01 0.11 -0.04 1.41 1.57 3mddA1 ARG 32 H 0.01 0.61 -0.06 -0.55 8.46 8.47 3mddA1 ARG 32 HA 0.06 0.05 0.64 -0.75 4.34 4.33 3mddA1 ARG 32 HB2 0.02 0.04 0.08 -0.04 1.90 2.00 3mddA1 ARG 32 HB3 0.05 -0.05 0.08 -0.04 1.80 1.85 3mddA1 ARG 32 HG2 0.08 -0.07 -0.03 -0.04 1.67 1.60 3mddA1 ARG 32 HG3 -0.01 0.38 0.14 -0.04 1.67 2.14 3mddA1 ARG 32 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.09 3mddA1 ARG 32 HD3 0.04 -0.02 0.01 -0.04 3.22 3.20 3mddA1 GLU 33 H -0.01 0.53 -0.07 -0.55 8.60 8.50 3mddA1 GLU 33 HA 0.00 0.15 0.79 -0.75 4.29 4.47 3mddA1 GLU 33 HB2 0.03 0.23 0.11 -0.04 2.09 2.42 3mddA1 GLU 33 HB3 0.02 -0.06 0.02 -0.04 1.99 1.94 3mddA1 GLU 33 HG2 0.02 -0.02 -0.00 -0.04 2.34 2.30 3mddA1 GLU 33 HG3 0.02 -0.03 0.00 -0.04 2.34 2.30 3mddA1 GLU 34 H -0.17 0.41 -0.00 -0.55 8.60 8.30 3mddA1 GLU 34 HA -0.05 0.22 1.02 -0.75 4.29 4.71 3mddA1 GLU 34 HB2 -0.59 0.13 0.15 -0.04 2.09 1.73 3mddA1 GLU 34 HB3 -0.09 -0.07 -0.00 -0.04 1.99 1.79 3mddA1 GLU 34 HG2 0.04 0.07 -0.20 -0.04 2.34 2.21 3mddA1 GLU 34 HG3 0.08 -0.01 -0.10 -0.04 2.34 2.27 3mddA1 ILE 35 H -0.37 0.33 0.19 -0.55 8.25 7.85 3mddA1 ILE 35 HA -0.16 0.01 0.51 -0.75 4.18 3.79 3mddA1 ILE 35 HB -0.18 0.23 0.37 -0.04 1.89 2.27 3mddA1 ILE 35 HG12 -0.24 -0.07 0.00 -0.04 1.49 1.14 3mddA1 ILE 35 HG13 -0.84 0.06 -0.01 -0.04 1.21 0.38 3mddA1 ILE 35 HG23 -0.07 -0.01 -0.17 -0.04 0.93 0.65 3mddA1 ILE 35 HD13 -0.05 -0.00 0.05 -0.04 0.88 0.83 3mddA1 ILE 36 H -0.06 0.60 0.18 -0.55 8.25 8.42 3mddA1 ILE 36 HA -0.02 0.01 0.45 -0.75 4.18 3.86 3mddA1 ILE 36 HB 0.00 0.18 0.17 -0.04 1.89 2.20 3mddA1 ILE 36 HG12 -0.01 0.04 0.20 -0.04 1.49 1.67 3mddA1 ILE 36 HG13 0.03 0.03 0.22 -0.04 1.21 1.44 3mddA1 ILE 36 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 3mddA1 ILE 36 HD13 0.16 -0.02 0.02 -0.04 0.88 1.00 3mddA1 PRO 37 HA -0.01 0.04 0.43 -0.51 4.44 4.39 3mddA1 PRO 37 HB2 -0.00 0.05 -0.06 -0.04 2.28 2.22 3mddA1 PRO 37 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.05 3mddA1 PRO 37 HG2 -0.01 0.25 -0.14 -0.04 2.03 2.09 3mddA1 PRO 37 HG3 -0.00 0.04 -0.00 -0.04 2.03 2.02 3mddA1 PRO 37 HD2 -0.04 0.10 -0.93 -0.04 3.68 2.76 3mddA1 PRO 37 HD3 -0.02 0.19 -0.22 -0.04 3.65 3.56 3mddA1 VAL 38 H 0.01 0.68 -0.39 -0.55 8.24 7.98 3mddA1 VAL 38 HA -0.00 0.08 0.87 -0.75 4.13 4.32 3mddA1 VAL 38 HB 0.04 0.15 -0.05 -0.04 2.12 2.22 3mddA1 VAL 38 HG13 0.26 -0.01 -0.03 -0.04 0.97 1.15 3mddA1 VAL 38 HG23 0.01 -0.02 0.04 -0.04 0.95 0.94 3mddA1 ALA 39 H 0.02 0.47 0.08 -0.55 8.40 8.42 3mddA1 ALA 39 HA 0.12 -0.04 0.36 -0.75 4.34 4.02 3mddA1 ALA 39 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 3mddA1 ALA 40 H -0.00 0.27 -0.20 -0.55 8.40 7.93 3mddA1 ALA 40 HA -0.02 0.06 0.47 -0.75 4.34 4.10 3mddA1 ALA 40 HB3 -0.04 0.05 0.03 -0.04 1.41 1.41 3mddA1 GLU 41 H -0.04 0.26 -0.20 -0.55 8.60 8.08 3mddA1 GLU 41 HA -0.07 0.09 0.48 -0.75 4.29 4.04 3mddA1 GLU 41 HB2 -0.10 0.03 0.12 -0.04 2.09 2.10 3mddA1 GLU 41 HB3 -0.24 0.14 0.13 -0.04 1.99 1.98 3mddA1 GLU 41 HG2 -0.17 0.03 0.02 -0.04 2.34 2.18 3mddA1 GLU 41 HG3 -0.24 -0.03 -0.11 -0.04 2.34 1.91 3mddA1 TYR 42 H 0.04 0.40 -0.11 -0.55 8.29 8.07 3mddA1 TYR 42 HA -0.01 0.01 0.43 -0.75 4.56 4.23 3mddA1 TYR 42 HB2 -0.03 0.07 0.07 -0.04 3.06 3.13 3mddA1 TYR 42 HB3 -0.03 -0.00 -0.02 -0.04 2.98 2.89 3mddA1 TYR 42 HD2 -0.02 0.14 -0.10 -0.04 7.15 7.13 3mddA1 TYR 42 HE2 -0.01 0.04 -0.14 -0.04 6.85 6.70 3mddA1 ASP 43 H 0.05 0.30 -0.47 -0.55 8.40 7.74 3mddA1 ASP 43 HA 0.03 -0.08 0.45 -0.75 4.63 4.27 3mddA1 ASP 43 HB2 0.00 -0.10 0.12 -0.04 2.71 2.69 3mddA1 ASP 43 HB3 -0.01 0.23 0.18 -0.04 2.70 3.07 3mddA1 ARG 44 H -0.01 0.23 -0.25 -0.55 8.46 7.88 3mddA1 ARG 44 HA -0.02 0.08 0.47 -0.75 4.34 4.11 3mddA1 ARG 44 HB2 -0.04 0.11 0.18 -0.04 1.90 2.12 3mddA1 ARG 44 HB3 -0.03 -0.04 -0.01 -0.04 1.80 1.68 3mddA1 ARG 44 HG2 -0.03 -0.04 0.04 -0.04 1.67 1.59 3mddA1 ARG 44 HG3 -0.03 0.15 0.09 -0.04 1.67 1.84 3mddA1 ARG 44 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.13 3mddA1 ARG 44 HD3 -0.04 -0.04 -0.00 -0.04 3.22 3.10 3mddA1 THR 45 H -0.01 0.32 -0.04 -0.55 8.28 7.99 3mddA1 THR 45 HA -0.01 0.14 0.71 -0.75 4.39 4.47 3mddA1 THR 45 HB -0.01 -0.03 0.01 -0.04 4.32 4.25 3mddA1 THR 45 HG23 -0.07 0.02 -0.00 -0.04 1.22 1.13 3mddA1 GLY 46 H 0.07 0.31 -0.08 -0.55 8.43 8.18 3mddA1 GLY 46 HA2 0.07 0.11 0.12 -0.51 4.01 3.80 3mddA1 GLY 46 HA3 0.05 0.09 0.40 -0.51 4.01 4.04 3mddA1 GLU 47 H 0.12 -0.08 -0.24 -0.55 8.60 7.85 3mddA1 GLU 47 HA 0.13 0.06 0.52 -0.75 4.29 4.24 3mddA1 GLU 47 HB2 0.21 -0.09 -0.03 -0.04 2.09 2.14 3mddA1 GLU 47 HB3 0.25 0.09 -0.21 -0.04 1.99 2.08 3mddA1 GLU 47 HG2 0.05 0.04 -0.05 -0.04 2.34 2.33 3mddA1 GLU 47 HG3 0.04 -0.03 -0.03 -0.04 2.34 2.29 3mddA1 TYR 48 H 0.21 0.07 0.15 -0.55 8.29 8.18 3mddA1 TYR 48 HA -0.02 0.34 0.40 -0.75 4.56 4.52 3mddA1 TYR 48 HB2 0.01 0.03 0.13 -0.04 3.06 3.19 3mddA1 TYR 48 HB3 0.00 -0.08 0.12 -0.04 2.98 2.99 3mddA1 TYR 48 HD2 -0.02 0.07 -0.03 -0.04 7.15 7.13 3mddA1 TYR 48 HE2 -0.03 -0.07 0.03 -0.04 6.85 6.73 3mddA1 PRO 49 HA -0.54 0.13 0.44 -0.51 4.44 3.96 3mddA1 PRO 49 HB2 -0.50 -0.10 0.18 -0.04 2.28 1.82 3mddA1 PRO 49 HB3 -1.10 0.07 0.08 -0.04 2.02 1.02 3mddA1 PRO 49 HG2 -0.52 -0.01 0.02 -0.04 2.03 1.49 3mddA1 PRO 49 HG3 -0.40 -0.05 -0.03 -0.04 2.03 1.51 3mddA1 PRO 49 HD2 -0.96 0.06 0.14 -0.04 3.68 2.88 3mddA1 PRO 49 HD3 -0.30 0.42 0.20 -0.04 3.65 3.92 3mddA1 VAL 50 H -0.00 0.67 -0.22 -0.55 8.24 8.14 3mddA1 VAL 50 HA -0.02 0.03 0.29 -0.75 4.13 3.68 3mddA1 VAL 50 HB 0.07 0.05 0.13 -0.04 2.12 2.33 3mddA1 VAL 50 HG13 0.04 0.01 -0.09 -0.04 0.97 0.89 3mddA1 VAL 50 HG23 0.20 0.04 -0.00 -0.04 0.95 1.15 3mddA1 PRO 51 HA 0.05 0.09 0.41 -0.51 4.44 4.48 3mddA1 PRO 51 HB2 0.10 0.06 -0.06 -0.04 2.28 2.33 3mddA1 PRO 51 HB3 0.08 0.06 0.05 -0.04 2.02 2.17 3mddA1 PRO 51 HG2 0.14 0.07 0.02 -0.04 2.03 2.21 3mddA1 PRO 51 HG3 0.08 0.06 0.04 -0.04 2.03 2.17 3mddA1 PRO 51 HD2 0.08 0.05 -0.13 -0.04 3.68 3.64 3mddA1 PRO 51 HD3 0.08 0.13 0.14 -0.04 3.65 3.96 3mddA1 LEU 52 H -0.03 0.24 -0.34 -0.55 8.37 7.69 3mddA1 LEU 52 HA 0.19 0.07 0.44 -0.75 4.35 4.30 3mddA1 LEU 52 HB2 -0.15 0.17 0.14 -0.04 1.64 1.76 3mddA1 LEU 52 HB3 0.03 -0.04 -0.03 -0.04 1.64 1.55 3mddA1 LEU 52 HG -0.01 -0.01 -0.03 -0.04 1.64 1.54 3mddA1 LEU 52 HD13 -0.18 -0.01 -0.01 -0.04 0.93 0.69 3mddA1 LEU 52 HD23 -0.05 0.05 -0.14 -0.04 0.89 0.71 3mddA1 LEU 53 H -0.04 0.51 -0.09 -0.55 8.37 8.21 3mddA1 LEU 53 HA 0.04 -0.03 0.43 -0.75 4.35 4.04 3mddA1 LEU 53 HB2 -0.05 0.16 0.10 -0.04 1.64 1.81 3mddA1 LEU 53 HB3 -0.02 0.03 -0.02 -0.04 1.64 1.59 3mddA1 LEU 53 HG -0.19 0.05 -0.02 -0.04 1.64 1.43 3mddA1 LEU 53 HD13 -0.47 -0.02 -0.21 -0.04 0.93 0.19 3mddA1 LEU 53 HD23 -0.08 -0.00 -0.07 -0.04 0.89 0.70 3mddA1 LYS 54 H 0.03 0.62 -0.04 -0.55 8.42 8.48 3mddA1 LYS 54 HA 0.05 0.05 0.37 -0.75 4.32 4.04 3mddA1 LYS 54 HB2 0.03 0.07 0.10 -0.04 1.87 2.02 3mddA1 LYS 54 HB3 0.07 0.05 0.00 -0.04 1.79 1.86 3mddA1 LYS 54 HG2 -0.07 0.02 0.06 -0.04 1.46 1.43 3mddA1 LYS 54 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 3mddA1 LYS 54 HD2 0.09 -0.01 -0.05 -0.04 1.69 1.69 3mddA1 LYS 54 HD3 0.17 -0.03 0.12 -0.04 1.68 1.89 3mddA1 LYS 54 HE2 -0.14 0.02 0.04 -0.04 2.99 2.87 3mddA1 LYS 54 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.93 3mddA1 ARG 55 H 0.10 0.28 -0.57 -0.55 8.46 7.72 3mddA1 ARG 55 HA 0.06 0.05 0.44 -0.75 4.34 4.13 3mddA1 ARG 55 HB2 0.22 0.20 0.20 -0.04 1.90 2.48 3mddA1 ARG 55 HB3 -0.01 -0.06 -0.08 -0.04 1.80 1.61 3mddA1 ARG 55 HG2 0.12 -0.02 -0.00 -0.04 1.67 1.72 3mddA1 ARG 55 HG3 0.21 0.00 0.00 -0.04 1.67 1.85 3mddA1 ARG 55 HD2 0.15 -0.01 -0.03 -0.04 3.22 3.29 3mddA1 ARG 55 HD3 0.25 -0.02 -0.04 -0.04 3.22 3.37 3mddA1 ALA 56 H -0.03 0.58 0.04 -0.55 8.40 8.44 3mddA1 ALA 56 HA -0.54 -0.02 0.32 -0.75 4.34 3.34 3mddA1 ALA 56 HB3 -0.00 0.04 0.03 -0.04 1.41 1.44 3mddA1 TRP 57 H 0.20 0.59 -0.33 -0.55 7.97 7.89 3mddA1 TRP 57 HA -0.04 -0.03 0.32 -0.75 4.62 4.12 3mddA1 TRP 57 HB2 -0.02 0.00 0.01 -0.04 3.23 3.19 3mddA1 TRP 57 HB3 -0.02 0.10 0.07 -0.04 3.23 3.33 3mddA1 TRP 57 HD1 0.01 -0.08 -0.11 -0.04 7.22 6.99 3mddA1 TRP 57 HE1 0.03 0.36 -0.12 -0.04 10.20 10.43 3mddA1 TRP 57 HE3 -0.01 0.04 -0.04 -0.04 7.59 7.54 3mddA1 TRP 57 HZ2 0.02 0.09 -0.69 -0.04 7.44 6.82 3mddA1 TRP 57 HZ3 0.01 -0.06 -0.03 -0.04 7.13 7.01 3mddA1 TRP 57 HH2 0.01 0.06 -0.06 -0.04 7.19 7.16 3mddA1 GLU 58 H 0.28 0.42 -0.11 -0.55 8.60 8.65 3mddA1 GLU 58 HA -0.31 0.05 0.36 -0.75 4.29 3.64 3mddA1 GLU 58 HB2 0.06 0.11 0.20 -0.04 2.09 2.42 3mddA1 GLU 58 HB3 0.01 -0.07 -0.04 -0.04 1.99 1.85 3mddA1 GLU 58 HG2 0.22 -0.05 0.06 -0.04 2.34 2.54 3mddA1 GLU 58 HG3 0.46 0.12 0.13 -0.04 2.34 3.01 3mddA1 LEU 59 H -0.14 0.46 -0.42 -0.55 8.37 7.73 3mddA1 LEU 59 HA -0.10 0.04 0.54 -0.75 4.35 4.07 3mddA1 LEU 59 HB2 -0.23 0.22 0.02 -0.04 1.64 1.61 3mddA1 LEU 59 HB3 -0.25 -0.05 -0.04 -0.04 1.64 1.25 3mddA1 LEU 59 HG -0.08 -0.04 0.02 -0.04 1.64 1.49 3mddA1 LEU 59 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 3mddA1 LEU 59 HD23 -0.24 -0.02 -0.06 -0.04 0.89 0.52 3mddA1 GLY 60 H -0.23 0.47 -0.46 -0.55 8.43 7.67 3mddA1 GLY 60 HA2 -0.23 0.15 0.33 -0.51 4.01 3.75 3mddA1 GLY 60 HA3 -0.12 0.01 0.42 -0.51 4.01 3.81 3mddA1 LEU 61 H -0.13 0.73 -0.05 -0.55 8.37 8.38 3mddA1 LEU 61 HA -0.07 0.09 0.67 -0.75 4.35 4.29 3mddA1 LEU 61 HB2 -0.13 -0.02 0.07 -0.04 1.64 1.53 3mddA1 LEU 61 HB3 -0.02 -0.10 0.12 -0.04 1.64 1.59 3mddA1 LEU 61 HG -0.12 0.11 -0.29 -0.04 1.64 1.29 3mddA1 LEU 61 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.66 3mddA1 LEU 61 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 3mddA1 MET 62 H -0.06 0.38 -0.46 -0.55 8.47 7.78 3mddA1 MET 62 HA 0.03 -0.02 0.54 -0.75 4.52 4.32 3mddA1 MET 62 HB2 0.07 0.01 -0.40 -0.04 2.15 1.79 3mddA1 MET 62 HB3 0.14 0.08 -0.17 -0.04 2.03 2.04 3mddA1 MET 62 HG2 0.21 0.12 -0.13 -0.04 2.63 2.78 3mddA1 MET 62 HG3 0.09 -0.12 0.08 -0.04 2.56 2.57 3mddA1 MET 62 HE3 0.10 0.03 -0.09 -0.04 2.10 2.10 3mddA1 ASN 63 H 0.06 0.14 0.06 -0.55 8.53 8.23 3mddA1 ASN 63 HA 0.08 -0.06 0.25 -0.75 4.76 4.28 3mddA1 ASN 63 HB2 0.11 0.21 0.07 -0.04 2.88 3.23 3mddA1 ASN 63 HB3 0.13 -0.04 0.07 -0.04 2.79 2.90 3mddA1 ASN 63 HD21 0.34 0.11 -0.11 -0.04 7.03 7.32 3mddA1 ASN 63 HD22 0.31 0.13 -0.26 -0.04 7.74 7.88 3mddA1 THR 64 H 0.01 0.05 -0.28 -0.55 8.28 7.51 3mddA1 THR 64 HA -0.03 0.22 0.35 -0.75 4.39 4.17 3mddA1 THR 64 HB -0.14 -0.01 -0.02 -0.04 4.32 4.11 3mddA1 THR 64 HG23 -0.10 0.05 -0.19 -0.04 1.22 0.95 3mddA1 HIS 65 H 0.12 0.00 -0.32 -0.55 8.41 7.67 3mddA1 HIS 65 HA -0.01 0.30 0.47 -0.75 4.63 4.63 3mddA1 HIS 65 HB2 -0.01 -0.08 -0.04 -0.04 3.26 3.09 3mddA1 HIS 65 HB3 0.01 -0.01 -0.12 -0.04 3.20 3.05 3mddA1 HIS 65 HD2 -0.00 -0.03 -0.09 -0.04 6.97 6.81 3mddA1 HIS 65 HE1 -0.01 -0.10 -0.03 -0.04 7.75 7.58 3mddA1 ILE 66 H 0.07 0.21 -0.37 -0.55 8.25 7.61 3mddA1 ILE 66 HA 0.06 0.07 0.34 -0.75 4.18 3.90 3mddA1 ILE 66 HB 0.09 0.12 0.07 -0.04 1.89 2.13 3mddA1 ILE 66 HG12 0.10 -0.03 -0.05 -0.04 1.49 1.46 3mddA1 ILE 66 HG13 0.11 -0.18 -0.04 -0.04 1.21 1.05 3mddA1 ILE 66 HG23 0.15 0.04 -0.23 -0.04 0.93 0.85 3mddA1 ILE 66 HD13 0.16 0.06 -0.02 -0.04 0.88 1.03 3mddA1 PRO 67 HA -0.00 0.08 0.36 -0.51 4.44 4.37 3mddA1 PRO 67 HB2 0.19 -0.10 -0.03 -0.04 2.28 2.30 3mddA1 PRO 67 HB3 0.04 0.05 0.10 -0.04 2.02 2.18 3mddA1 PRO 67 HG2 0.26 0.05 0.04 -0.04 2.03 2.34 3mddA1 PRO 67 HG3 0.02 0.14 0.09 -0.04 2.03 2.23 3mddA1 PRO 67 HD2 0.22 0.06 0.11 -0.04 3.68 4.02 3mddA1 PRO 67 HD3 0.03 0.21 0.21 -0.04 3.65 4.05 3mddA1 GLU 68 H -0.02 0.19 0.04 -0.55 8.60 8.27 3mddA1 GLU 68 HA -0.00 0.47 0.27 -0.75 4.29 4.28 3mddA1 GLU 68 HB2 -0.04 -0.08 0.01 -0.04 2.09 1.94 3mddA1 GLU 68 HB3 -0.03 0.05 -0.01 -0.04 1.99 1.96 3mddA1 GLU 68 HG2 -0.00 0.17 -0.22 -0.04 2.34 2.24 3mddA1 GLU 68 HG3 -0.01 -0.06 -0.09 -0.04 2.34 2.13 3mddA1 SER 69 H -0.15 0.05 -0.27 -0.55 8.46 7.55 3mddA1 SER 69 HA -0.19 0.10 0.33 -0.75 4.49 3.98 3mddA1 SER 69 HB2 -0.66 0.03 -0.02 -0.04 3.95 3.26 3mddA1 SER 69 HB3 -0.23 0.01 0.06 -0.04 3.93 3.74 3mddA1 PHE 70 H -0.07 0.32 -0.73 -0.55 8.34 7.30 3mddA1 PHE 70 HA -0.01 0.18 0.73 -0.75 4.62 4.76 3mddA1 PHE 70 HB2 -0.00 0.06 -0.12 -0.04 3.15 3.04 3mddA1 PHE 70 HB3 -0.03 -0.00 -0.03 -0.04 3.06 2.96 3mddA1 PHE 70 HD2 -0.10 0.07 -0.11 -0.04 7.28 7.10 3mddA1 PHE 70 HE2 -0.42 0.02 -0.06 -0.04 7.38 6.88 3mddA1 PHE 70 HZ -0.00 -0.02 -0.07 -0.04 7.32 7.19 3mddA1 GLY 71 H 0.01 0.47 -0.27 -0.55 8.43 8.09 3mddA1 GLY 71 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 3mddA1 GLY 71 HA3 0.06 0.07 0.40 -0.51 4.01 4.03 3mddA1 GLY 72 H 0.07 0.10 -0.37 -0.55 8.43 7.69 3mddA1 GLY 72 HA2 0.03 0.16 0.48 -0.51 4.01 4.16 3mddA1 GLY 72 HA3 0.06 0.16 -0.00 -0.51 4.01 3.71 3mddA1 LEU 73 H -0.01 0.18 0.13 -0.55 8.37 8.13 3mddA1 LEU 73 HA 0.01 0.14 0.66 -0.75 4.35 4.41 3mddA1 LEU 73 HB2 -0.05 0.02 0.13 -0.04 1.64 1.70 3mddA1 LEU 73 HB3 -0.01 -0.09 0.07 -0.04 1.64 1.56 3mddA1 LEU 73 HG -0.04 0.08 -0.04 -0.04 1.64 1.59 3mddA1 LEU 73 HD13 -0.03 -0.00 0.05 -0.04 0.93 0.91 3mddA1 LEU 73 HD23 0.03 0.01 -0.02 -0.04 0.89 0.86 3mddA1 GLY 74 H -0.01 0.45 -0.14 -0.55 8.43 8.19 3mddA1 GLY 74 HA2 -0.08 0.12 -0.12 -0.51 4.01 3.43 3mddA1 GLY 74 HA3 -0.03 -0.15 0.24 -0.51 4.01 3.56 3mddA1 LEU 75 H -0.03 0.50 -0.09 -0.55 8.37 8.21 3mddA1 LEU 75 HA -0.00 -0.02 0.46 -0.75 4.35 4.04 3mddA1 LEU 75 HB2 -0.10 0.22 0.03 -0.04 1.64 1.75 3mddA1 LEU 75 HB3 -0.10 -0.09 -0.09 -0.04 1.64 1.31 3mddA1 LEU 75 HG -0.36 -0.15 -0.01 -0.04 1.64 1.08 3mddA1 LEU 75 HD13 0.00 0.02 -0.11 -0.04 0.93 0.80 3mddA1 LEU 75 HD23 -0.74 0.00 -0.03 -0.04 0.89 0.08 3mddA1 GLY 76 H 0.04 0.01 0.15 -0.55 8.43 8.08 3mddA1 GLY 76 HA2 0.14 0.27 0.50 -0.51 4.01 4.42 3mddA1 GLY 76 HA3 0.06 -0.02 0.38 -0.51 4.01 3.93 3mddA1 ILE 77 H 0.04 0.24 0.17 -0.55 8.25 8.16 3mddA1 ILE 77 HA -0.05 0.14 0.50 -0.75 4.18 4.01 3mddA1 ILE 77 HB 0.01 0.04 0.15 -0.04 1.89 2.05 3mddA1 ILE 77 HG12 -0.02 -0.03 0.07 -0.04 1.49 1.47 3mddA1 ILE 77 HG13 -0.07 0.07 0.08 -0.04 1.21 1.24 3mddA1 ILE 77 HG23 -0.02 0.03 0.07 -0.04 0.93 0.98 3mddA1 ILE 77 HD13 -0.38 0.06 -0.06 -0.04 0.88 0.46 3mddA1 ILE 78 H 0.06 0.09 -0.09 -0.55 8.25 7.76 3mddA1 ILE 78 HA 0.13 0.14 0.43 -0.75 4.18 4.12 3mddA1 ILE 78 HB 0.10 -0.05 0.07 -0.04 1.89 1.97 3mddA1 ILE 78 HG12 0.17 0.03 -0.04 -0.04 1.49 1.61 3mddA1 ILE 78 HG13 0.13 0.02 -0.21 -0.04 1.21 1.11 3mddA1 ILE 78 HG23 0.12 0.02 -0.16 -0.04 0.93 0.86 3mddA1 ILE 78 HD13 0.24 0.02 -0.00 -0.04 0.88 1.10 3mddA1 ASP 79 H 0.05 0.02 -0.28 -0.55 8.40 7.65 3mddA1 ASP 79 HA 0.06 0.04 0.32 -0.75 4.63 4.30 3mddA1 ASP 79 HB2 -0.04 0.18 0.04 -0.04 2.71 2.84 3mddA1 ASP 79 HB3 -0.18 0.09 -0.03 -0.04 2.70 2.54 3mddA1 SER 80 H -0.02 0.49 -0.23 -0.55 8.46 8.15 3mddA1 SER 80 HA -0.06 0.03 0.32 -0.75 4.49 4.02 3mddA1 SER 80 HB2 -0.05 -0.05 -0.00 -0.04 3.95 3.80 3mddA1 SER 80 HB3 -0.04 0.19 0.03 -0.04 3.93 4.06 3mddA1 CYS 81 H -0.01 0.44 -0.34 -0.55 8.50 8.04 3mddA1 CYS 81 HA -0.17 -0.02 0.36 -0.75 4.58 4.00 3mddA1 CYS 81 HB2 0.09 0.19 0.14 -0.04 2.97 3.35 3mddA1 CYS 81 HB3 -0.18 -0.05 -0.09 -0.04 2.97 2.60 3mddA1 LEU 82 H 0.06 0.48 -0.27 -0.55 8.37 8.08 3mddA1 LEU 82 HA 0.13 -0.00 0.42 -0.75 4.35 4.14 3mddA1 LEU 82 HB2 0.10 0.18 0.16 -0.04 1.64 2.04 3mddA1 LEU 82 HB3 0.10 0.03 0.03 -0.04 1.64 1.75 3mddA1 LEU 82 HG 0.11 -0.01 -0.03 -0.04 1.64 1.67 3mddA1 LEU 82 HD13 0.16 0.00 -0.03 -0.04 0.93 1.02 3mddA1 LEU 82 HD23 0.12 -0.03 -0.08 -0.04 0.89 0.86 3mddA1 ILE 83 H 0.01 0.45 -0.14 -0.55 8.25 8.02 3mddA1 ILE 83 HA 0.05 0.04 0.43 -0.75 4.18 3.96 3mddA1 ILE 83 HB -0.03 0.05 0.12 -0.04 1.89 1.99 3mddA1 ILE 83 HG12 0.05 0.04 -0.11 -0.04 1.49 1.43 3mddA1 ILE 83 HG13 -0.01 0.02 -0.06 -0.04 1.21 1.12 3mddA1 ILE 83 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 3mddA1 ILE 83 HD13 -0.26 -0.01 -0.09 -0.04 0.88 0.48 3mddA1 THR 84 H -0.02 0.81 -0.00 -0.55 8.28 8.52 3mddA1 THR 84 HA 0.02 -0.03 0.36 -0.75 4.39 3.99 3mddA1 THR 84 HB -0.09 0.06 0.12 -0.04 4.32 4.37 3mddA1 THR 84 HG23 -0.01 0.06 -0.12 -0.04 1.22 1.11 3mddA1 GLU 85 H -0.02 0.61 -0.24 -0.55 8.60 8.39 3mddA1 GLU 85 HA 0.02 0.02 0.22 -0.75 4.29 3.79 3mddA1 GLU 85 HB2 0.03 0.07 0.09 -0.04 2.09 2.24 3mddA1 GLU 85 HB3 0.09 0.09 0.01 -0.04 1.99 2.13 3mddA1 GLU 85 HG2 0.11 -0.05 -0.10 -0.04 2.34 2.26 3mddA1 GLU 85 HG3 0.11 0.03 0.01 -0.04 2.34 2.45 3mddA1 GLU 86 H 0.05 0.36 -0.34 -0.55 8.60 8.12 3mddA1 GLU 86 HA 0.03 0.03 0.43 -0.75 4.29 4.02 3mddA1 GLU 86 HB2 0.07 0.19 0.12 -0.04 2.09 2.43 3mddA1 GLU 86 HB3 0.05 -0.02 -0.30 -0.04 1.99 1.69 3mddA1 GLU 86 HG2 0.05 0.16 0.10 -0.04 2.34 2.61 3mddA1 GLU 86 HG3 0.04 0.10 0.07 -0.04 2.34 2.50 3mddA1 LEU 87 H 0.08 0.50 -0.05 -0.55 8.37 8.35 3mddA1 LEU 87 HA 0.11 0.01 0.48 -0.75 4.35 4.20 3mddA1 LEU 87 HB2 0.07 0.14 0.22 -0.04 1.64 2.03 3mddA1 LEU 87 HB3 0.08 -0.10 0.03 -0.04 1.64 1.61 3mddA1 LEU 87 HG 0.20 -0.06 0.03 -0.04 1.64 1.76 3mddA1 LEU 87 HD13 0.19 0.04 0.03 -0.04 0.93 1.15 3mddA1 LEU 87 HD23 0.07 0.01 -0.06 -0.04 0.89 0.87 3mddA1 ALA 88 H 0.07 0.83 0.05 -0.55 8.40 8.81 3mddA1 ALA 88 HA 0.06 -0.09 0.18 -0.75 4.34 3.74 3mddA1 ALA 88 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 3mddA1 TYR 89 H 0.18 0.36 -0.59 -0.55 8.29 7.70 3mddA1 TYR 89 HA 0.01 0.15 0.20 -0.75 4.56 4.16 3mddA1 TYR 89 HB2 0.02 0.03 0.17 -0.04 3.06 3.24 3mddA1 TYR 89 HB3 0.02 0.33 0.13 -0.04 2.98 3.42 3mddA1 TYR 89 HD2 0.01 0.01 -0.15 -0.04 7.15 6.99 3mddA1 TYR 89 HE2 0.02 -0.00 -0.12 -0.04 6.85 6.70 3mddA1 GLY 90 H 0.13 0.45 -0.34 -0.55 8.43 8.13 3mddA1 GLY 90 HA2 0.02 0.05 0.54 -0.51 4.01 4.11 3mddA1 GLY 90 HA3 0.02 -0.03 0.38 -0.51 4.01 3.87 3mddA1 CYS 91 H 0.01 0.44 0.02 -0.55 8.50 8.42 3mddA1 CYS 91 HA -0.03 0.10 0.50 -0.75 4.58 4.39 3mddA1 CYS 91 HB2 -0.03 0.27 0.01 -0.04 2.97 3.17 3mddA1 CYS 91 HB3 -0.04 -0.05 0.02 -0.04 2.97 2.86 3mddA1 THR 92 H -0.00 0.24 0.16 -0.55 8.28 8.12 3mddA1 THR 92 HA 0.03 0.10 0.61 -0.75 4.39 4.38 3mddA1 THR 92 HB 0.13 0.01 0.07 -0.04 4.32 4.48 3mddA1 THR 92 HG23 0.10 0.07 -0.00 -0.04 1.22 1.36 3mddA1 GLY 93 H -0.03 0.06 -0.13 -0.55 8.43 7.79 3mddA1 GLY 93 HA2 -0.06 0.15 0.44 -0.51 4.01 4.02 3mddA1 GLY 93 HA3 -0.05 0.02 0.24 -0.51 4.01 3.71 3mddA1 VAL 94 H -0.07 0.08 -0.21 -0.55 8.24 7.49 3mddA1 VAL 94 HA -0.16 0.12 0.32 -0.75 4.13 3.65 3mddA1 VAL 94 HB -0.06 0.08 0.07 -0.04 2.12 2.17 3mddA1 VAL 94 HG13 -0.06 0.02 -0.15 -0.04 0.97 0.74 3mddA1 VAL 94 HG23 -0.19 0.01 -0.00 -0.04 0.95 0.72 3mddA1 GLN 95 H -0.02 0.44 -0.17 -0.55 8.47 8.17 3mddA1 GLN 95 HA 0.03 0.05 0.35 -0.75 4.36 4.03 3mddA1 GLN 95 HB2 0.04 0.18 -0.05 -0.04 2.15 2.27 3mddA1 GLN 95 HB3 0.04 -0.02 0.07 -0.04 2.02 2.07 3mddA1 GLN 95 HG2 0.05 -0.02 0.06 -0.04 2.40 2.44 3mddA1 GLN 95 HG3 0.05 0.01 0.02 -0.04 2.39 2.43 3mddA1 GLN 95 HE21 0.11 0.01 -0.12 -0.04 6.97 6.93 3mddA1 GLN 95 HE22 0.08 0.00 -0.07 -0.04 7.69 7.66 3mddA1 THR 96 H -0.03 0.55 -0.33 -0.55 8.28 7.92 3mddA1 THR 96 HA -0.00 -0.01 0.43 -0.75 4.39 4.06 3mddA1 THR 96 HB -0.10 0.23 0.17 -0.04 4.32 4.58 3mddA1 THR 96 HG23 -0.13 -0.02 -0.10 -0.04 1.22 0.92 3mddA1 ALA 97 H -0.04 0.39 -0.42 -0.55 8.40 7.79 3mddA1 ALA 97 HA 0.04 0.00 0.48 -0.75 4.34 4.10 3mddA1 ALA 97 HB3 -0.09 0.07 0.11 -0.04 1.41 1.46 3mddA1 ILE 98 H -0.01 0.32 -0.09 -0.55 8.25 7.92 3mddA1 ILE 98 HA 0.02 0.06 0.45 -0.75 4.18 3.96 3mddA1 ILE 98 HB 0.03 0.11 0.21 -0.04 1.89 2.19 3mddA1 ILE 98 HG12 0.04 0.01 0.02 -0.04 1.49 1.52 3mddA1 ILE 98 HG13 0.00 -0.01 0.00 -0.04 1.21 1.17 3mddA1 ILE 98 HG23 0.03 -0.01 -0.01 -0.04 0.93 0.91 3mddA1 ILE 98 HD13 0.08 0.01 -0.06 -0.04 0.88 0.87 3mddA1 GLU 99 H 0.02 0.66 -0.04 -0.55 8.60 8.69 3mddA1 GLU 99 HA 0.02 -0.03 0.37 -0.75 4.29 3.90 3mddA1 GLU 99 HB2 0.04 0.01 0.05 -0.04 2.09 2.16 3mddA1 GLU 99 HB3 0.04 0.09 0.14 -0.04 1.99 2.22 3mddA1 GLU 99 HG2 0.06 -0.03 -0.33 -0.04 2.34 2.00 3mddA1 GLU 99 HG3 0.03 -0.04 -0.05 -0.04 2.34 2.25 3mddA1 ALA 100 H 0.03 0.53 -0.32 -0.55 8.40 8.09 3mddA1 ALA 100 HA 0.05 -0.05 0.43 -0.75 4.34 4.01 3mddA1 ALA 100 HB3 0.06 0.07 0.12 -0.04 1.41 1.61 3mddA1 ASN 101 H 0.01 0.43 -0.51 -0.55 8.53 7.92 3mddA1 ASN 101 HA -0.07 0.05 0.45 -0.75 4.76 4.43 3mddA1 ASN 101 HB2 0.02 0.35 0.25 -0.04 2.88 3.46 3mddA1 ASN 101 HB3 0.03 -0.09 0.01 -0.04 2.79 2.69 3mddA1 ASN 101 HD21 -0.01 0.31 0.21 -0.04 7.03 7.49 3mddA1 ASN 101 HD22 0.05 -0.05 0.03 -0.04 7.74 7.74 3mddA1 THR 102 H 0.01 0.36 -0.08 -0.55 8.28 8.02 3mddA1 THR 102 HA 0.04 -0.01 0.46 -0.75 4.39 4.13 3mddA1 THR 102 HB -0.01 0.21 0.14 -0.04 4.32 4.61 3mddA1 THR 102 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.03 3mddA1 LEU 103 H -0.01 0.39 -0.25 -0.55 8.37 7.95 3mddA1 LEU 103 HA -0.15 0.02 0.36 -0.75 4.35 3.83 3mddA1 LEU 103 HB2 -0.01 0.08 0.14 -0.04 1.64 1.81 3mddA1 LEU 103 HB3 -0.08 -0.02 -0.06 -0.04 1.64 1.44 3mddA1 LEU 103 HG -0.37 -0.04 0.00 -0.04 1.64 1.19 3mddA1 LEU 103 HD13 -0.07 0.03 -0.08 -0.04 0.93 0.77 3mddA1 LEU 103 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.87 3mddA1 GLY 104 H 0.03 0.37 -0.40 -0.55 8.43 7.88 3mddA1 GLY 104 HA2 0.30 0.04 0.44 -0.51 4.01 4.27 3mddA1 GLY 104 HA3 0.09 0.07 0.12 -0.51 4.01 3.78 3mddA1 GLN 105 H 0.09 0.22 -0.35 -0.55 8.47 7.89 3mddA1 GLN 105 HA 0.42 0.08 0.48 -0.75 4.36 4.58 3mddA1 GLN 105 HB2 0.12 -0.01 0.14 -0.04 2.15 2.35 3mddA1 GLN 105 HB3 0.16 -0.06 -0.10 -0.04 2.02 1.98 3mddA1 GLN 105 HG2 0.38 -0.01 -0.05 -0.04 2.40 2.67 3mddA1 GLN 105 HG3 0.18 0.12 -0.02 -0.04 2.39 2.63 3mddA1 GLN 105 HE21 0.14 -0.02 -0.06 -0.04 6.97 6.99 3mddA1 GLN 105 HE22 0.18 0.05 -0.05 -0.04 7.69 7.83 3mddA1 VAL 106 H 0.03 0.61 -0.01 -0.55 8.24 8.33 3mddA1 VAL 106 HA 0.06 -0.01 0.31 -0.75 4.13 3.74 3mddA1 VAL 106 HB -0.09 0.12 0.06 -0.04 2.12 2.17 3mddA1 VAL 106 HG13 -0.08 0.00 -0.12 -0.04 0.97 0.73 3mddA1 VAL 106 HG23 -0.03 0.04 -0.01 -0.04 0.95 0.91 3mddA1 PRO 107 HA -0.24 0.06 0.29 -0.51 4.44 4.04 3mddA1 PRO 107 HB2 -0.58 0.08 -0.10 -0.04 2.28 1.64 3mddA1 PRO 107 HB3 -1.07 -0.04 -0.08 -0.04 2.02 0.79 3mddA1 PRO 107 HG2 -0.54 0.07 -0.01 -0.04 2.03 1.50 3mddA1 PRO 107 HG3 -0.48 -0.01 -0.03 -0.04 2.03 1.47 3mddA1 PRO 107 HD2 -0.04 0.10 -1.03 -0.04 3.68 2.67 3mddA1 PRO 107 HD3 -0.14 0.16 -0.10 -0.04 3.65 3.53 3mddA1 LEU 108 H -0.03 0.42 -0.31 -0.55 8.37 7.90 3mddA1 LEU 108 HA -0.06 -0.02 0.37 -0.75 4.35 3.89 3mddA1 LEU 108 HB2 0.01 0.13 0.10 -0.04 1.64 1.84 3mddA1 LEU 108 HB3 -0.06 0.05 -0.03 -0.04 1.64 1.55 3mddA1 LEU 108 HG -0.17 -0.01 -0.07 -0.04 1.64 1.34 3mddA1 LEU 108 HD13 -0.55 0.01 -0.11 -0.04 0.93 0.24 3mddA1 LEU 108 HD23 -0.16 -0.04 -0.15 -0.04 0.89 0.50 3mddA1 ILE 109 H -0.01 0.41 -0.27 -0.55 8.25 7.83 3mddA1 ILE 109 HA -0.02 0.00 0.42 -0.75 4.18 3.83 3mddA1 ILE 109 HB 0.06 0.12 0.10 -0.04 1.89 2.12 3mddA1 ILE 109 HG12 0.01 -0.04 -0.07 -0.04 1.49 1.35 3mddA1 ILE 109 HG13 0.03 0.07 -0.18 -0.04 1.21 1.10 3mddA1 ILE 109 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 3mddA1 ILE 109 HD13 0.09 -0.00 -0.29 -0.04 0.88 0.63 3mddA1 ILE 110 H -0.04 0.41 -0.18 -0.55 8.25 7.90 3mddA1 ILE 110 HA -0.00 0.20 0.88 -0.75 4.18 4.50 3mddA1 ILE 110 HB -0.02 -0.04 0.08 -0.04 1.89 1.86 3mddA1 ILE 110 HG12 -0.09 0.09 -0.06 -0.04 1.49 1.38 3mddA1 ILE 110 HG13 -0.06 -0.03 -0.29 -0.04 1.21 0.79 3mddA1 ILE 110 HG23 0.00 0.03 -0.13 -0.04 0.93 0.80 3mddA1 ILE 110 HD13 -0.10 0.01 -0.20 -0.04 0.88 0.56 3mddA1 GLY 111 H -0.04 0.16 -0.19 -0.55 8.43 7.82 3mddA1 GLY 111 HA2 -0.02 0.15 0.74 -0.51 4.01 4.37 3mddA1 GLY 111 HA3 -0.03 -0.10 0.25 -0.51 4.01 3.62 3mddA1 GLY 112 H -0.03 0.27 -0.00 -0.55 8.43 8.12 3mddA1 GLY 112 HA2 -0.03 0.20 0.73 -0.51 4.01 4.40 3mddA1 GLY 112 HA3 -0.05 0.01 0.38 -0.51 4.01 3.84 3mddA1 ASN 113 H -0.01 0.06 0.21 -0.55 8.53 8.25 3mddA1 ASN 113 HA 0.06 0.26 0.80 -0.75 4.76 5.12 3mddA1 ASN 113 HB2 0.07 -0.09 0.20 -0.04 2.88 3.02 3mddA1 ASN 113 HB3 0.03 0.20 0.08 -0.04 2.79 3.06 3mddA1 ASN 113 HD21 0.03 0.04 0.07 -0.04 7.03 7.13 3mddA1 ASN 113 HD22 0.03 0.12 0.07 -0.04 7.74 7.92 3mddA1 TYR 114 H 0.20 0.21 0.16 -0.55 8.29 8.31 3mddA1 TYR 114 HA 0.16 0.12 0.36 -0.75 4.56 4.45 3mddA1 TYR 114 HB2 0.08 0.06 0.15 -0.04 3.06 3.31 3mddA1 TYR 114 HB3 0.06 -0.03 0.11 -0.04 2.98 3.08 3mddA1 TYR 114 HD2 0.14 -0.00 -0.06 -0.04 7.15 7.19 3mddA1 TYR 114 HE2 -0.08 0.02 -0.04 -0.04 6.85 6.71 3mddA1 GLN 115 H 0.14 0.11 -0.07 -0.55 8.47 8.10 3mddA1 GLN 115 HA -0.01 0.10 0.38 -0.75 4.36 4.07 3mddA1 GLN 115 HB2 0.04 -0.01 0.09 -0.04 2.15 2.23 3mddA1 GLN 115 HB3 0.01 0.07 -0.01 -0.04 2.02 2.05 3mddA1 GLN 115 HG2 0.05 0.05 0.03 -0.04 2.40 2.49 3mddA1 GLN 115 HG3 0.11 0.02 0.04 -0.04 2.39 2.52 3mddA1 GLN 115 HE21 0.07 0.02 0.03 -0.04 6.97 7.06 3mddA1 GLN 115 HE22 0.08 0.03 0.02 -0.04 7.69 7.78 3mddA1 GLN 116 H -0.02 0.06 -0.24 -0.55 8.47 7.73 3mddA1 GLN 116 HA 0.02 0.07 0.39 -0.75 4.36 4.09 3mddA1 GLN 116 HB2 -0.03 -0.13 0.20 -0.04 2.15 2.14 3mddA1 GLN 116 HB3 -0.06 0.04 -0.03 -0.04 2.02 1.93 3mddA1 GLN 116 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 3mddA1 GLN 116 HG3 0.03 -0.01 0.07 -0.04 2.39 2.44 3mddA1 GLN 116 HE21 -0.01 0.48 -0.01 -0.04 6.97 7.38 3mddA1 GLN 116 HE22 0.02 0.66 0.25 -0.04 7.69 8.58 3mddA1 GLN 117 H -0.19 0.64 -0.07 -0.55 8.47 8.30 3mddA1 GLN 117 HA -0.38 -0.01 0.38 -0.75 4.36 3.60 3mddA1 GLN 117 HB2 -0.47 0.05 0.08 -0.04 2.15 1.77 3mddA1 GLN 117 HB3 -1.42 -0.03 -0.09 -0.04 2.02 0.43 3mddA1 GLN 117 HG2 -0.27 -0.07 -0.17 -0.04 2.40 1.85 3mddA1 GLN 117 HG3 -0.18 -0.02 -0.08 -0.04 2.39 2.07 3mddA1 GLN 117 HE21 0.04 0.07 -0.00 -0.04 6.97 7.04 3mddA1 GLN 117 HE22 -0.04 0.13 0.14 -0.04 7.69 7.88 3mddA1 LYS 118 H -0.44 0.79 -0.00 -0.55 8.42 8.21 3mddA1 LYS 118 HA -0.03 0.00 0.35 -0.75 4.32 3.88 3mddA1 LYS 118 HB2 -0.37 -0.04 0.08 -0.04 1.87 1.49 3mddA1 LYS 118 HB3 -0.27 0.08 0.13 -0.04 1.79 1.69 3mddA1 LYS 118 HG2 -0.04 0.01 -0.07 -0.04 1.46 1.32 3mddA1 LYS 118 HG3 -0.04 -0.01 0.00 -0.04 1.46 1.37 3mddA1 LYS 118 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 3mddA1 LYS 118 HD3 -0.05 -0.07 -0.05 -0.04 1.68 1.48 3mddA1 LYS 118 HE2 -0.13 0.18 -0.44 -0.04 2.99 2.55 3mddA1 LYS 118 HE3 -0.07 -0.03 -0.14 -0.04 2.99 2.70 3mddA1 LYS 119 H -0.24 0.37 -0.48 -0.55 8.42 7.52 3mddA1 LYS 119 HA -0.24 0.05 0.49 -0.75 4.32 3.87 3mddA1 LYS 119 HB2 -0.25 0.07 0.12 -0.04 1.87 1.77 3mddA1 LYS 119 HB3 -0.45 0.04 0.21 -0.04 1.79 1.54 3mddA1 LYS 119 HG2 -1.12 -0.00 -0.23 -0.04 1.46 0.07 3mddA1 LYS 119 HG3 -0.38 -0.03 0.00 -0.04 1.46 1.01 3mddA1 LYS 119 HD2 -0.22 -0.03 -0.04 -0.04 1.69 1.36 3mddA1 LYS 119 HD3 -0.39 -0.01 -0.04 -0.04 1.68 1.20 3mddA1 LYS 119 HE2 -0.61 -0.00 -0.06 -0.04 2.99 2.28 3mddA1 LYS 119 HE3 -0.29 0.00 -0.04 -0.04 2.99 2.62 3mddA1 TYR 120 H -0.26 0.76 0.17 -0.55 8.29 8.40 3mddA1 TYR 120 HA -0.31 0.08 0.58 -0.75 4.56 4.16 3mddA1 TYR 120 HB2 -0.67 0.09 0.08 -0.04 3.06 2.52 3mddA1 TYR 120 HB3 -1.66 -0.04 -0.03 -0.04 2.98 1.21 3mddA1 TYR 120 HD2 -0.59 0.07 0.02 -0.04 7.15 6.61 3mddA1 TYR 120 HE2 -0.12 -0.01 -0.06 -0.04 6.85 6.62 3mddA1 LEU 121 H -0.22 0.71 0.10 -0.55 8.37 8.40 3mddA1 LEU 121 HA 0.15 0.05 0.59 -0.75 4.35 4.39 3mddA1 LEU 121 HB2 -0.38 0.14 0.17 -0.04 1.64 1.54 3mddA1 LEU 121 HB3 -0.19 0.02 -0.09 -0.04 1.64 1.35 3mddA1 LEU 121 HG 0.03 -0.04 -0.04 -0.04 1.64 1.55 3mddA1 LEU 121 HD13 0.11 0.00 -0.10 -0.04 0.93 0.90 3mddA1 LEU 121 HD23 -0.23 -0.02 -0.11 -0.04 0.89 0.49 3mddA1 GLY 122 H -0.11 0.31 -0.19 -0.55 8.43 7.90 3mddA1 GLY 122 HA2 0.12 0.18 0.37 -0.51 4.01 4.17 3mddA1 GLY 122 HA3 0.03 0.27 0.31 -0.51 4.01 4.11 3mddA1 ARG 123 H 0.02 0.31 -0.29 -0.55 8.46 7.94 3mddA1 ARG 123 HA 0.07 0.03 0.40 -0.75 4.34 4.09 3mddA1 ARG 123 HB2 0.07 -0.07 0.04 -0.04 1.90 1.90 3mddA1 ARG 123 HB3 0.01 0.08 0.11 -0.04 1.80 1.96 3mddA1 ARG 123 HG2 0.12 0.09 -0.04 -0.04 1.67 1.80 3mddA1 ARG 123 HG3 0.29 0.01 -0.21 -0.04 1.67 1.71 3mddA1 ARG 123 HD2 0.41 -0.03 -0.02 -0.04 3.22 3.53 3mddA1 ARG 123 HD3 0.21 -0.07 -0.05 -0.04 3.22 3.27 3mddA1 MET 124 H 0.19 0.27 -0.57 -0.55 8.47 7.82 3mddA1 MET 124 HA 0.17 0.03 0.42 -0.75 4.52 4.38 3mddA1 MET 124 HB2 0.22 0.17 0.03 -0.04 2.15 2.54 3mddA1 MET 124 HB3 0.21 -0.07 0.03 -0.04 2.03 2.16 3mddA1 MET 124 HG2 0.39 0.21 0.14 -0.04 2.63 3.32 3mddA1 MET 124 HG3 0.43 -0.13 0.03 -0.04 2.56 2.86 3mddA1 MET 124 HE3 -0.00 -0.03 -0.23 -0.04 2.10 1.80 3mddA1 THR 125 H 0.19 0.30 -0.41 -0.55 8.28 7.82 3mddA1 THR 125 HA 0.30 0.04 0.45 -0.75 4.39 4.43 3mddA1 THR 125 HB 0.15 0.13 0.17 -0.04 4.32 4.74 3mddA1 THR 125 HG23 0.11 -0.01 -0.05 -0.04 1.22 1.24 3mddA1 GLU 126 H 0.22 0.17 -0.44 -0.55 8.60 8.01 3mddA1 GLU 126 HA 0.27 0.15 0.82 -0.75 4.29 4.77 3mddA1 GLU 126 HB2 0.10 0.06 0.15 -0.04 2.09 2.35 3mddA1 GLU 126 HB3 0.09 -0.08 -0.08 -0.04 1.99 1.88 3mddA1 GLU 126 HG2 0.11 0.03 -0.10 -0.04 2.34 2.35 3mddA1 GLU 126 HG3 0.09 0.11 -0.09 -0.04 2.34 2.41 3mddA1 GLU 127 H 0.05 0.47 0.16 -0.55 8.60 8.73 3mddA1 GLU 127 HA -0.47 0.19 0.77 -0.75 4.29 4.03 3mddA1 GLU 127 HB2 -0.17 -0.08 -0.17 -0.04 2.09 1.62 3mddA1 GLU 127 HB3 -0.22 -0.01 0.03 -0.04 1.99 1.76 3mddA1 GLU 127 HG2 -0.04 0.04 -0.16 -0.04 2.34 2.14 3mddA1 GLU 127 HG3 -0.01 0.05 0.00 -0.04 2.34 2.34 3mddA1 PRO 128 HA -1.11 0.19 0.30 -0.51 4.44 3.31 3mddA1 PRO 128 HB2 -0.35 -0.04 0.16 -0.04 2.28 2.01 3mddA1 PRO 128 HB3 -0.71 0.02 0.06 -0.04 2.02 1.35 3mddA1 PRO 128 HG2 -0.39 -0.02 0.06 -0.04 2.03 1.64 3mddA1 PRO 128 HG3 -0.81 0.07 0.07 -0.04 2.03 1.31 3mddA1 PRO 128 HD2 -0.48 0.06 0.10 -0.04 3.68 3.32 3mddA1 PRO 128 HD3 -1.13 0.20 0.17 -0.04 3.65 2.84 3mddA1 LEU 129 H -0.23 0.82 -0.00 -0.55 8.37 8.41 3mddA1 LEU 129 HA -0.10 0.02 0.47 -0.75 4.35 3.98 3mddA1 LEU 129 HB2 -0.04 0.21 0.06 -0.04 1.64 1.82 3mddA1 LEU 129 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.51 3mddA1 LEU 129 HG -0.01 -0.03 0.04 -0.04 1.64 1.59 3mddA1 LEU 129 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 3mddA1 LEU 129 HD23 0.04 0.00 -0.07 -0.04 0.89 0.83 3mddA1 MET 130 H -0.10 0.19 0.25 -0.55 8.47 8.27 3mddA1 MET 130 HA -0.09 0.16 0.87 -0.75 4.52 4.70 3mddA1 MET 130 HB2 -0.07 0.09 -0.12 -0.04 2.15 2.01 3mddA1 MET 130 HB3 -0.02 -0.00 0.08 -0.04 2.03 2.05 3mddA1 MET 130 HG2 -0.01 0.02 -0.15 -0.04 2.63 2.46 3mddA1 MET 130 HG3 0.14 -0.07 -0.07 -0.04 2.56 2.51 3mddA1 MET 130 HE3 0.07 -0.03 -0.08 -0.04 2.10 2.02 3mddA1 CYS 131 H -0.22 0.24 0.22 -0.55 8.50 8.19 3mddA1 CYS 131 HA -0.63 0.06 0.83 -0.75 4.58 4.09 3mddA1 CYS 131 HB2 -1.83 0.10 0.17 -0.04 2.97 1.38 3mddA1 CYS 131 HB3 -1.70 0.00 -0.08 -0.04 2.97 1.15 3mddA1 ALA 132 H -0.23 0.40 0.36 -0.55 8.40 8.38 3mddA1 ALA 132 HA 0.07 0.21 0.65 -0.75 4.34 4.51 3mddA1 ALA 132 HB3 0.25 0.00 -0.20 -0.04 1.41 1.42 3mddA1 TYR 133 H 0.26 0.28 0.05 -0.55 8.29 8.33 3mddA1 TYR 133 HA 0.30 0.16 0.75 -0.75 4.56 5.02 3mddA1 TYR 133 HB2 0.14 0.01 -0.38 -0.04 3.06 2.80 3mddA1 TYR 133 HB3 0.14 -0.03 0.14 -0.04 2.98 3.19 3mddA1 TYR 133 HD2 0.18 0.03 -0.02 -0.04 7.15 7.30 3mddA1 TYR 133 HE2 0.10 -0.03 -0.04 -0.04 6.85 6.84 3mddA1 CYS 134 H -0.04 0.95 0.30 -0.55 8.50 9.16 3mddA1 CYS 134 HA -0.08 0.09 0.95 -0.75 4.58 4.79 3mddA1 CYS 134 HB2 -0.18 -0.00 0.25 -0.04 2.97 2.99 3mddA1 CYS 134 HB3 -0.13 0.00 -0.01 -0.04 2.97 2.80 3mddA1 VAL 135 H -0.15 0.07 0.05 -0.55 8.24 7.65 3mddA1 VAL 135 HA -0.19 0.20 0.92 -0.75 4.13 4.31 3mddA1 VAL 135 HB -0.09 -0.06 0.09 -0.04 2.12 2.02 3mddA1 VAL 135 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 3mddA1 VAL 135 HG23 -0.47 -0.01 -0.19 -0.04 0.95 0.25 3mddA1 THR 136 H 0.02 -0.03 0.20 -0.55 8.28 7.93 3mddA1 THR 136 HA 0.05 0.16 0.61 -0.75 4.39 4.46 3mddA1 THR 136 HB 0.14 0.23 0.21 -0.04 4.32 4.87 3mddA1 THR 136 HG23 0.24 -0.04 -0.07 -0.04 1.22 1.30 3mddA1 GLU 137 H 0.04 0.76 0.46 -0.55 8.60 9.32 3mddA1 GLU 137 HA -0.04 0.13 0.92 -0.75 4.29 4.54 3mddA1 GLU 137 HB2 0.01 -0.09 0.18 -0.04 2.09 2.15 3mddA1 GLU 137 HB3 -0.01 -0.01 0.26 -0.04 1.99 2.20 3mddA1 GLU 137 HG2 -0.02 0.30 0.15 -0.04 2.34 2.72 3mddA1 GLU 137 HG3 -0.02 0.21 -0.07 -0.04 2.34 2.42 3mddA1 PRO 138 HA -0.05 0.08 0.37 -0.51 4.44 4.32 3mddA1 PRO 138 HB2 -0.03 0.04 0.00 -0.04 2.28 2.25 3mddA1 PRO 138 HB3 -0.08 0.04 0.05 -0.04 2.02 1.99 3mddA1 PRO 138 HG2 -0.07 0.06 0.01 -0.04 2.03 1.99 3mddA1 PRO 138 HG3 -0.14 0.04 -0.06 -0.04 2.03 1.83 3mddA1 PRO 138 HD2 -0.03 0.12 0.20 -0.04 3.68 3.92 3mddA1 PRO 138 HD3 -0.07 0.20 -0.02 -0.04 3.65 3.72 3mddA1 GLY 139 H 0.01 0.10 -0.21 -0.55 8.43 7.78 3mddA1 GLY 139 HA2 0.03 0.13 0.55 -0.51 4.01 4.21 3mddA1 GLY 139 HA3 0.02 0.04 0.26 -0.51 4.01 3.82 3mddA1 ALA 140 H 0.04 0.29 -0.38 -0.55 8.40 7.81 3mddA1 ALA 140 HA 0.06 -0.05 0.54 -0.75 4.34 4.13 3mddA1 ALA 140 HB3 0.05 0.09 -0.25 -0.04 1.41 1.26 3mddA1 GLY 141 H 0.07 -0.03 0.04 -0.55 8.43 7.96 3mddA1 GLY 141 HA2 0.09 0.17 0.79 -0.51 4.01 4.55 3mddA1 GLY 141 HA3 0.11 0.07 0.31 -0.51 4.01 3.98 3mddA1 SER 142 H 0.05 0.14 0.15 -0.55 8.46 8.26 3mddA1 SER 142 HA 0.02 0.08 0.43 -0.75 4.49 4.27 3mddA1 SER 142 HB2 0.04 0.01 0.13 -0.04 3.95 4.09 3mddA1 SER 142 HB3 0.02 0.03 0.03 -0.04 3.93 3.98 3mddA1 ASP 143 H 0.05 -0.00 -0.20 -0.55 8.40 7.70 3mddA1 ASP 143 HA 0.07 0.12 0.64 -0.75 4.63 4.71 3mddA1 ASP 143 HB2 0.05 0.02 0.03 -0.04 2.71 2.76 3mddA1 ASP 143 HB3 0.05 0.04 0.14 -0.04 2.70 2.90 3mddA1 VAL 144 H 0.09 0.36 -0.02 -0.55 8.24 8.11 3mddA1 VAL 144 HA 0.02 0.13 0.22 -0.75 4.13 3.75 3mddA1 VAL 144 HB 0.15 -0.05 0.09 -0.04 2.12 2.27 3mddA1 VAL 144 HG13 -0.08 0.01 -0.13 -0.04 0.97 0.73 3mddA1 VAL 144 HG23 0.10 0.04 -0.02 -0.04 0.95 1.03 3mddA1 ALA 145 H 0.13 0.07 -0.17 -0.55 8.40 7.89 3mddA1 ALA 145 HA -0.01 0.09 0.35 -0.75 4.34 4.02 3mddA1 ALA 145 HB3 0.07 0.00 0.05 -0.04 1.41 1.49 3mddA1 GLY 146 H 0.07 0.31 -0.90 -0.55 8.43 7.37 3mddA1 GLY 146 HA2 0.10 0.14 0.59 -0.51 4.01 4.33 3mddA1 GLY 146 HA3 0.07 -0.06 0.23 -0.51 4.01 3.74 3mddA1 ILE 147 H 0.08 0.37 -0.16 -0.55 8.25 7.99 3mddA1 ILE 147 HA 0.05 -0.04 0.47 -0.75 4.18 3.91 3mddA1 ILE 147 HB 0.03 -0.09 0.14 -0.04 1.89 1.93 3mddA1 ILE 147 HG12 -0.05 0.22 0.05 -0.04 1.49 1.67 3mddA1 ILE 147 HG13 0.26 -0.05 -0.26 -0.04 1.21 1.13 3mddA1 ILE 147 HG23 -0.01 0.04 0.05 -0.04 0.93 0.97 3mddA1 ILE 147 HD13 -0.05 0.00 -0.16 -0.04 0.88 0.63 3mddA1 LYS 148 H 0.04 0.02 0.20 -0.55 8.42 8.13 3mddA1 LYS 148 HA 0.07 0.28 0.83 -0.75 4.32 4.75 3mddA1 LYS 148 HB2 0.02 -0.03 0.15 -0.04 1.87 1.98 3mddA1 LYS 148 HB3 0.04 0.10 0.01 -0.04 1.79 1.89 3mddA1 LYS 148 HG2 0.03 0.11 -0.02 -0.04 1.46 1.54 3mddA1 LYS 148 HG3 0.02 -0.07 0.07 -0.04 1.46 1.44 3mddA1 LYS 148 HD2 0.01 -0.07 0.02 -0.04 1.69 1.61 3mddA1 LYS 148 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3mddA1 LYS 148 HE2 0.02 0.04 -0.00 -0.04 2.99 3.01 3mddA1 LYS 148 HE3 0.03 0.06 -0.01 -0.04 2.99 3.03 3mddA1 THR 149 H 0.02 0.04 0.11 -0.55 8.28 7.90 3mddA1 THR 149 HA -0.02 0.06 0.63 -0.75 4.39 4.30 3mddA1 THR 149 HB -0.06 0.09 0.18 -0.04 4.32 4.48 3mddA1 THR 149 HG23 -0.20 -0.00 -0.32 -0.04 1.22 0.66 3mddA1 LYS 150 H -0.02 0.51 0.47 -0.55 8.42 8.83 3mddA1 LYS 150 HA 0.00 0.27 0.77 -0.75 4.32 4.60 3mddA1 LYS 150 HB2 -0.01 -0.09 0.10 -0.04 1.87 1.83 3mddA1 LYS 150 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.79 3mddA1 LYS 150 HG2 0.00 0.35 0.19 -0.04 1.46 1.96 3mddA1 LYS 150 HG3 -0.00 -0.02 0.21 -0.04 1.46 1.60 3mddA1 LYS 150 HD2 -0.00 -0.08 0.04 -0.04 1.69 1.61 3mddA1 LYS 150 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 3mddA1 LYS 150 HE2 0.00 -0.05 0.07 -0.04 2.99 2.98 3mddA1 LYS 150 HE3 -0.00 -0.06 0.03 -0.04 2.99 2.92 3mddA1 ALA 151 H 0.02 0.66 0.20 -0.55 8.40 8.74 3mddA1 ALA 151 HA -0.05 0.19 0.70 -0.75 4.34 4.42 3mddA1 ALA 151 HB3 0.06 -0.03 -0.22 -0.04 1.41 1.19 3mddA1 GLU 152 H 0.05 0.60 0.14 -0.55 8.60 8.84 3mddA1 GLU 152 HA 0.09 0.19 1.02 -0.75 4.29 4.83 3mddA1 GLU 152 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 3mddA1 GLU 152 HB3 0.01 0.07 -0.03 -0.04 1.99 1.99 3mddA1 GLU 152 HG2 0.01 0.03 -0.04 -0.04 2.34 2.31 3mddA1 GLU 152 HG3 0.01 -0.03 -0.20 -0.04 2.34 2.09 3mddA1 LYS 153 H 0.06 0.19 0.18 -0.55 8.42 8.29 3mddA1 LYS 153 HA -0.49 0.15 0.56 -0.75 4.32 3.78 3mddA1 LYS 153 HB2 -0.06 0.01 0.12 -0.04 1.87 1.90 3mddA1 LYS 153 HB3 -0.09 -0.02 0.13 -0.04 1.79 1.77 3mddA1 LYS 153 HG2 -0.25 -0.03 -0.07 -0.04 1.46 1.07 3mddA1 LYS 153 HG3 -0.77 0.04 -0.02 -0.04 1.46 0.67 3mddA1 LYS 153 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.61 3mddA1 LYS 153 HD3 -0.07 -0.04 0.01 -0.04 1.68 1.55 3mddA1 LYS 153 HE2 -0.13 -0.02 -0.00 -0.04 2.99 2.80 3mddA1 LYS 153 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 3mddA1 LYS 154 H -0.23 0.77 0.15 -0.55 8.42 8.54 3mddA1 LYS 154 HA -0.07 0.09 0.67 -0.75 4.32 4.26 3mddA1 LYS 154 HB2 -0.04 0.07 -0.16 -0.04 1.87 1.69 3mddA1 LYS 154 HB3 -0.05 -0.03 0.05 -0.04 1.79 1.72 3mddA1 LYS 154 HG2 -0.04 -0.03 -0.13 -0.04 1.46 1.22 3mddA1 LYS 154 HG3 -0.03 0.02 0.00 -0.04 1.46 1.41 3mddA1 LYS 154 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 3mddA1 LYS 154 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.57 3mddA1 LYS 154 HE2 -0.02 -0.00 -0.06 -0.04 2.99 2.87 3mddA1 LYS 154 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.91 3mddA1 GLY 155 H -0.08 0.18 0.05 -0.55 8.43 8.03 3mddA1 GLY 155 HA2 -0.05 0.06 0.35 -0.51 4.01 3.85 3mddA1 GLY 155 HA3 -0.05 0.05 0.57 -0.51 4.01 4.07 3mddA1 ASP 156 H -0.04 0.19 0.23 -0.55 8.40 8.23 3mddA1 ASP 156 HA -0.05 0.19 0.75 -0.75 4.63 4.77 3mddA1 ASP 156 HB2 -0.01 0.01 0.14 -0.04 2.71 2.81 3mddA1 ASP 156 HB3 0.01 -0.05 0.22 -0.04 2.70 2.84 3mddA1 GLU 157 H -0.10 0.29 -0.39 -0.55 8.60 7.86 3mddA1 GLU 157 HA 0.04 0.18 0.87 -0.75 4.29 4.63 3mddA1 GLU 157 HB2 -0.03 0.12 -0.04 -0.04 2.09 2.10 3mddA1 GLU 157 HB3 0.01 0.01 -0.06 -0.04 1.99 1.90 3mddA1 GLU 157 HG2 0.02 0.00 -0.19 -0.04 2.34 2.13 3mddA1 GLU 157 HG3 -0.00 -0.14 -0.26 -0.04 2.34 1.90 3mddA1 TYR 158 H 0.13 0.59 0.22 -0.55 8.29 8.68 3mddA1 TYR 158 HA -0.01 0.24 0.76 -0.75 4.56 4.80 3mddA1 TYR 158 HB2 -0.09 0.03 -0.05 -0.04 3.06 2.91 3mddA1 TYR 158 HB3 -0.13 -0.00 -0.25 -0.04 2.98 2.55 3mddA1 TYR 158 HD2 0.16 0.03 -0.40 -0.04 7.15 6.90 3mddA1 TYR 158 HE2 0.10 0.01 -0.09 -0.04 6.85 6.83 3mddA1 ILE 159 H 0.03 0.74 0.22 -0.55 8.25 8.68 3mddA1 ILE 159 HA -0.02 0.28 0.72 -0.75 4.18 4.41 3mddA1 ILE 159 HB -0.01 -0.04 0.08 -0.04 1.89 1.89 3mddA1 ILE 159 HG12 -0.02 0.06 -0.10 -0.04 1.49 1.39 3mddA1 ILE 159 HG13 -0.01 -0.01 -0.09 -0.04 1.21 1.05 3mddA1 ILE 159 HG23 -0.01 0.00 -0.23 -0.04 0.93 0.65 3mddA1 ILE 159 HD13 -0.01 0.01 -0.28 -0.04 0.88 0.57 3mddA1 ILE 160 H -0.07 1.03 0.25 -0.55 8.25 8.90 3mddA1 ILE 160 HA -0.13 0.40 0.91 -0.75 4.18 4.60 3mddA1 ILE 160 HB -0.15 -0.04 0.02 -0.04 1.89 1.67 3mddA1 ILE 160 HG12 -0.32 0.14 -0.23 -0.04 1.49 1.03 3mddA1 ILE 160 HG13 -0.54 -0.03 -0.22 -0.04 1.21 0.38 3mddA1 ILE 160 HG23 -0.41 -0.01 -0.29 -0.04 0.93 0.18 3mddA1 ILE 160 HD13 -0.72 -0.00 -0.31 -0.04 0.88 -0.20 3mddA1 ASN 161 H -0.05 0.63 0.24 -0.55 8.53 8.80 3mddA1 ASN 161 HA 0.04 0.36 0.93 -0.75 4.76 5.33 3mddA1 ASN 161 HB2 -0.01 0.02 0.14 -0.04 2.88 2.99 3mddA1 ASN 161 HB3 0.01 0.01 0.10 -0.04 2.79 2.86 3mddA1 ASN 161 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.89 3mddA1 ASN 161 HD22 -0.01 0.08 -0.20 -0.04 7.74 7.57 3mddA1 GLY 162 H 0.09 0.64 0.41 -0.55 8.43 9.02 3mddA1 GLY 162 HA2 0.01 0.07 0.45 -0.51 4.01 4.03 3mddA1 GLY 162 HA3 -0.00 0.01 0.48 -0.51 4.01 3.98 3mddA1 GLN 163 H 0.02 0.21 0.23 -0.55 8.47 8.38 3mddA1 GLN 163 HA 0.07 0.24 1.05 -0.75 4.36 4.97 3mddA1 GLN 163 HB2 -0.02 0.03 0.10 -0.04 2.15 2.21 3mddA1 GLN 163 HB3 -0.01 -0.07 0.05 -0.04 2.02 1.94 3mddA1 GLN 163 HG2 -0.05 -0.10 -0.03 -0.04 2.40 2.18 3mddA1 GLN 163 HG3 -0.07 0.14 -0.35 -0.04 2.39 2.07 3mddA1 GLN 163 HE21 -0.06 0.01 -0.04 -0.04 6.97 6.83 3mddA1 GLN 163 HE22 -0.04 -0.02 -0.02 -0.04 7.69 7.56 3mddA1 LYS 164 H 0.02 0.85 0.43 -0.55 8.42 9.17 3mddA1 LYS 164 HA -0.04 0.26 1.06 -0.75 4.32 4.85 3mddA1 LYS 164 HB2 0.01 -0.06 0.07 -0.04 1.87 1.86 3mddA1 LYS 164 HB3 -0.04 0.05 0.06 -0.04 1.79 1.82 3mddA1 LYS 164 HG2 0.08 -0.08 -0.25 -0.04 1.46 1.18 3mddA1 LYS 164 HG3 -0.04 -0.02 -0.14 -0.04 1.46 1.21 3mddA1 LYS 164 HD2 -0.06 0.13 -0.37 -0.04 1.69 1.34 3mddA1 LYS 164 HD3 -0.04 -0.01 -0.26 -0.04 1.68 1.32 3mddA1 LYS 164 HE2 -0.21 -0.11 -0.14 -0.04 2.99 2.49 3mddA1 LYS 164 HE3 -0.19 0.11 -0.20 -0.04 2.99 2.67 3mddA1 MET 165 H -0.07 0.79 0.19 -0.55 8.47 8.83 3mddA1 MET 165 HA -0.31 0.07 0.84 -0.75 4.52 4.36 3mddA1 MET 165 HB2 -0.32 0.02 -0.28 -0.04 2.15 1.53 3mddA1 MET 165 HB3 -0.30 0.01 -0.36 -0.04 2.03 1.33 3mddA1 MET 165 HG2 -0.92 0.02 -0.12 -0.04 2.63 1.57 3mddA1 MET 165 HG3 -2.24 0.02 -0.19 -0.04 2.56 0.11 3mddA1 MET 165 HE3 -1.12 0.01 -0.05 -0.04 2.10 0.90 3mddA1 TRP 166 H -0.44 0.14 -0.01 -0.55 7.97 7.12 3mddA1 TRP 166 HA 0.00 0.00 0.19 -0.75 4.62 4.06 3mddA1 TRP 166 HB2 0.03 0.12 0.15 -0.04 3.23 3.49 3mddA1 TRP 166 HB3 0.02 -0.02 0.14 -0.04 3.23 3.32 3mddA1 TRP 166 HD1 0.02 0.02 -0.20 -0.04 7.22 7.01 3mddA1 TRP 166 HE1 0.01 0.03 -0.10 -0.04 10.20 10.10 3mddA1 TRP 166 HE3 -0.01 -0.00 -0.10 -0.04 7.59 7.44 3mddA1 TRP 166 HZ2 -0.00 0.02 -0.05 -0.04 7.44 7.37 3mddA1 TRP 166 HZ3 -0.01 0.03 -0.12 -0.04 7.13 6.99 3mddA1 TRP 166 HH2 -0.01 0.03 -0.06 -0.04 7.19 7.12 3mddA1 ILE 167 H 0.05 0.73 0.08 -0.55 8.25 8.56 3mddA1 ILE 167 HA 0.13 0.15 0.77 -0.75 4.18 4.48 3mddA1 ILE 167 HB -0.02 -0.01 0.02 -0.04 1.89 1.84 3mddA1 ILE 167 HG12 -0.03 -0.07 -0.34 -0.04 1.49 1.02 3mddA1 ILE 167 HG13 -0.08 -0.01 -0.13 -0.04 1.21 0.96 3mddA1 ILE 167 HG23 0.02 0.03 -0.26 -0.04 0.93 0.68 3mddA1 ILE 167 HD13 0.04 0.07 0.02 -0.04 0.88 0.97 3mddA1 THR 168 H 0.14 0.24 0.29 -0.55 8.28 8.40 3mddA1 THR 168 HA 0.08 0.26 0.62 -0.75 4.39 4.60 3mddA1 THR 168 HB 0.11 -0.03 0.22 -0.04 4.32 4.58 3mddA1 THR 168 HG23 0.05 0.02 -0.04 -0.04 1.22 1.20 3mddA1 ASN 169 H 0.07 0.70 0.42 -0.55 8.53 9.17 3mddA1 ASN 169 HA -0.00 -0.03 0.35 -0.75 4.76 4.33 3mddA1 ASN 169 HB2 0.05 0.35 0.17 -0.04 2.88 3.41 3mddA1 ASN 169 HB3 -0.00 -0.07 0.05 -0.04 2.79 2.73 3mddA1 ASN 169 HD21 0.07 0.25 0.09 -0.04 7.03 7.40 3mddA1 ASN 169 HD22 0.01 0.22 0.05 -0.04 7.74 7.98 3mddA1 GLY 170 H 0.06 0.39 -0.35 -0.55 8.43 7.99 3mddA1 GLY 170 HA2 0.17 0.04 0.07 -0.51 4.01 3.78 3mddA1 GLY 170 HA3 0.04 0.08 0.12 -0.51 4.01 3.74 3mddA1 GLY 171 H -0.04 0.01 -0.38 -0.55 8.43 7.47 3mddA1 GLY 171 HA2 -0.01 0.22 0.67 -0.51 4.01 4.39 3mddA1 GLY 171 HA3 -0.06 0.03 0.18 -0.51 4.01 3.65 3mddA1 LYS 172 H -0.11 0.20 -0.33 -0.55 8.42 7.63 3mddA1 LYS 172 HA -0.16 0.23 0.81 -0.75 4.32 4.44 3mddA1 LYS 172 HB2 -0.45 -0.13 0.01 -0.04 1.87 1.25 3mddA1 LYS 172 HB3 -0.26 0.02 0.04 -0.04 1.79 1.54 3mddA1 LYS 172 HG2 -1.06 -0.03 -0.02 -0.04 1.46 0.31 3mddA1 LYS 172 HG3 -0.31 0.09 -0.00 -0.04 1.46 1.20 3mddA1 LYS 172 HD2 -0.38 -0.20 -0.38 -0.04 1.69 0.69 3mddA1 LYS 172 HD3 -0.99 -0.03 -0.07 -0.04 1.68 0.55 3mddA1 LYS 172 HE2 -0.18 0.14 -0.13 -0.04 2.99 2.78 3mddA1 LYS 172 HE3 -0.18 -0.01 -0.11 -0.04 2.99 2.65 3mddA1 ALA 173 H -0.07 0.18 -0.18 -0.55 8.40 7.78 3mddA1 ALA 173 HA -0.19 0.06 0.22 -0.75 4.34 3.67 3mddA1 ALA 173 HB3 -0.21 0.04 -0.23 -0.04 1.41 0.96 3mddA1 ASN 174 H -0.30 0.81 0.44 -0.55 8.53 8.93 3mddA1 ASN 174 HA -0.07 0.09 0.65 -0.75 4.76 4.68 3mddA1 ASN 174 HB2 -0.03 -0.02 0.13 -0.04 2.88 2.91 3mddA1 ASN 174 HB3 -0.07 0.11 0.19 -0.04 2.79 2.98 3mddA1 ASN 174 HD21 0.10 -0.03 0.01 -0.04 7.03 7.07 3mddA1 ASN 174 HD22 0.04 0.02 0.04 -0.04 7.74 7.79 3mddA1 TRP 175 H -0.51 0.23 0.26 -0.55 7.97 7.41 3mddA1 TRP 175 HA -0.24 0.17 0.71 -0.75 4.62 4.50 3mddA1 TRP 175 HB2 -0.12 0.02 -0.09 -0.04 3.23 3.00 3mddA1 TRP 175 HB3 0.02 0.03 -0.08 -0.04 3.23 3.15 3mddA1 TRP 175 HD1 0.12 -0.01 -0.18 -0.04 7.22 7.12 3mddA1 TRP 175 HE1 0.10 0.16 -0.03 -0.04 10.20 10.39 3mddA1 TRP 175 HE3 -0.00 0.07 -0.60 -0.04 7.59 7.02 3mddA1 TRP 175 HZ2 0.06 0.07 -0.15 -0.04 7.44 7.38 3mddA1 TRP 175 HZ3 0.09 0.14 -0.14 -0.04 7.13 7.18 3mddA1 TRP 175 HH2 0.04 -0.00 -0.33 -0.04 7.19 6.86 3mddA1 TYR 176 H 0.24 0.69 0.24 -0.55 8.29 8.90 3mddA1 TYR 176 HA 0.12 0.15 0.94 -0.75 4.56 5.01 3mddA1 TYR 176 HB2 0.14 -0.04 -0.05 -0.04 3.06 3.08 3mddA1 TYR 176 HB3 0.11 0.06 -0.16 -0.04 2.98 2.95 3mddA1 TYR 176 HD2 0.14 -0.02 -0.25 -0.04 7.15 6.98 3mddA1 TYR 176 HE2 0.02 0.03 -0.18 -0.04 6.85 6.68 3mddA1 PHE 177 H 0.48 0.57 0.38 -0.55 8.34 9.22 3mddA1 PHE 177 HA 0.19 0.30 0.79 -0.75 4.62 5.15 3mddA1 PHE 177 HB2 0.30 0.14 0.21 -0.04 3.15 3.77 3mddA1 PHE 177 HB3 0.26 -0.06 0.27 -0.04 3.06 3.49 3mddA1 PHE 177 HD2 0.00 -0.02 -0.11 -0.04 7.28 7.12 3mddA1 PHE 177 HE2 -0.05 -0.06 -0.15 -0.04 7.38 7.08 3mddA1 PHE 177 HZ -0.04 -0.03 -0.13 -0.04 7.32 7.08 3mddA1 LEU 178 H -0.41 0.69 0.16 -0.55 8.37 8.26 3mddA1 LEU 178 HA -0.39 0.27 0.85 -0.75 4.35 4.33 3mddA1 LEU 178 HB2 -0.13 -0.03 -0.29 -0.04 1.64 1.16 3mddA1 LEU 178 HB3 -0.15 -0.03 -0.05 -0.04 1.64 1.37 3mddA1 LEU 178 HG -0.57 -0.02 -0.22 -0.04 1.64 0.79 3mddA1 LEU 178 HD13 -0.28 0.01 -0.53 -0.04 0.93 0.08 3mddA1 LEU 178 HD23 -0.49 0.03 -0.09 -0.04 0.89 0.30 3mddA1 LEU 179 H -0.40 0.56 0.24 -0.55 8.37 8.22 3mddA1 LEU 179 HA -0.21 0.17 0.87 -0.75 4.35 4.43 3mddA1 LEU 179 HB2 -0.26 -0.05 -0.03 -0.04 1.64 1.26 3mddA1 LEU 179 HB3 -0.18 0.03 0.13 -0.04 1.64 1.57 3mddA1 LEU 179 HG 0.00 0.06 -0.19 -0.04 1.64 1.47 3mddA1 LEU 179 HD13 0.07 -0.04 -0.30 -0.04 0.93 0.62 3mddA1 LEU 179 HD23 -0.17 -0.01 -0.15 -0.04 0.89 0.52 3mddA1 ALA 180 H 0.08 0.57 0.25 -0.55 8.40 8.75 3mddA1 ALA 180 HA 0.05 0.17 0.73 -0.75 4.34 4.54 3mddA1 ALA 180 HB3 0.02 0.01 -0.33 -0.04 1.41 1.07 3mddA1 ARG 181 H 0.11 0.84 0.18 -0.55 8.46 9.04 3mddA1 ARG 181 HA -0.10 0.06 0.70 -0.75 4.34 4.25 3mddA1 ARG 181 HB2 0.12 0.04 -0.04 -0.04 1.90 1.99 3mddA1 ARG 181 HB3 0.03 0.03 -0.03 -0.04 1.80 1.79 3mddA1 ARG 181 HG2 -0.09 -0.08 -0.29 -0.04 1.67 1.18 3mddA1 ARG 181 HG3 -0.32 -0.00 0.04 -0.04 1.67 1.36 3mddA1 ARG 181 HD2 -0.11 0.03 -0.02 -0.04 3.22 3.07 3mddA1 ARG 181 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.06 3mddA1 SER 182 H -0.11 0.59 0.47 -0.55 8.46 8.86 3mddA1 SER 182 HA 0.04 0.33 0.95 -0.75 4.49 5.06 3mddA1 SER 182 HB2 0.07 -0.03 0.09 -0.04 3.95 4.04 3mddA1 SER 182 HB3 0.08 -0.03 -0.04 -0.04 3.93 3.91 3mddA1 ASP 183 H -0.16 0.34 0.16 -0.55 8.40 8.19 3mddA1 ASP 183 HA -0.04 0.18 0.93 -0.75 4.63 4.94 3mddA1 ASP 183 HB2 -0.09 0.05 0.04 -0.04 2.71 2.66 3mddA1 ASP 183 HB3 -0.16 0.01 0.20 -0.04 2.70 2.72 3mddA1 PRO 184 HA -0.04 0.13 0.33 -0.51 4.44 4.35 3mddA1 PRO 184 HB2 -0.02 -0.00 -0.01 -0.04 2.28 2.22 3mddA1 PRO 184 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 3mddA1 PRO 184 HG2 -0.02 -0.02 0.05 -0.04 2.03 1.99 3mddA1 PRO 184 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 3mddA1 PRO 184 HD2 -0.02 0.06 0.30 -0.04 3.68 3.98 3mddA1 PRO 184 HD3 -0.01 0.31 0.06 -0.04 3.65 3.97 3mddA1 ASP 185 H -0.04 0.03 -0.36 -0.55 8.40 7.48 3mddA1 ASP 185 HA -0.03 0.10 0.49 -0.75 4.63 4.44 3mddA1 ASP 185 HB2 -0.03 0.02 0.07 -0.04 2.71 2.73 3mddA1 ASP 185 HB3 -0.04 -0.00 0.07 -0.04 2.70 2.69 3mddA1 PRO 186 HA -0.03 0.18 0.44 -0.51 4.44 4.52 3mddA1 PRO 186 HB2 -0.01 -0.02 -0.00 -0.04 2.28 2.21 3mddA1 PRO 186 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 3mddA1 PRO 186 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.06 3mddA1 PRO 186 HG3 -0.01 0.15 0.16 -0.04 2.03 2.28 3mddA1 PRO 186 HD2 -0.02 -0.00 0.22 -0.04 3.68 3.84 3mddA1 PRO 186 HD3 -0.02 0.23 0.39 -0.04 3.65 4.21 3mddA1 LYS 187 H -0.03 0.03 -0.33 -0.55 8.42 7.54 3mddA1 LYS 187 HA -0.02 0.21 0.71 -0.75 4.32 4.47 3mddA1 LYS 187 HB2 -0.02 -0.04 0.03 -0.04 1.87 1.80 3mddA1 LYS 187 HB3 -0.02 -0.01 0.11 -0.04 1.79 1.83 3mddA1 LYS 187 HG2 -0.01 0.03 0.02 -0.04 1.46 1.46 3mddA1 LYS 187 HG3 -0.01 0.00 -0.12 -0.04 1.46 1.29 3mddA1 LYS 187 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 3mddA1 LYS 187 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 3mddA1 LYS 187 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3mddA1 LYS 187 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 3mddA1 ALA 188 H -0.06 0.37 -0.43 -0.55 8.40 7.74 3mddA1 ALA 188 HA -0.05 0.06 0.53 -0.75 4.34 4.12 3mddA1 ALA 188 HB3 -0.09 0.01 0.04 -0.04 1.41 1.33 3mddA1 PRO 189 HA -0.06 0.12 0.50 -0.51 4.44 4.50 3mddA1 PRO 189 HB2 -0.04 -0.13 0.02 -0.04 2.28 2.09 3mddA1 PRO 189 HB3 -0.04 0.07 0.12 -0.04 2.02 2.14 3mddA1 PRO 189 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 3mddA1 PRO 189 HG3 -0.03 0.12 0.09 -0.04 2.03 2.17 3mddA1 PRO 189 HD2 -0.05 0.06 0.17 -0.04 3.68 3.82 3mddA1 PRO 189 HD3 -0.04 0.21 0.27 -0.04 3.65 4.05 3mddA1 ALA 190 H -0.12 0.20 0.19 -0.55 8.40 8.13 3mddA1 ALA 190 HA 0.05 0.15 0.44 -0.75 4.34 4.23 3mddA1 ALA 190 HB3 -0.65 0.02 0.11 -0.04 1.41 0.85 3mddA1 SER 191 H -0.11 0.07 -0.26 -0.55 8.46 7.61 3mddA1 SER 191 HA 0.10 0.02 0.39 -0.75 4.49 4.24 3mddA1 SER 191 HB2 0.06 0.05 0.11 -0.04 3.95 4.12 3mddA1 SER 191 HB3 0.01 -0.03 0.07 -0.04 3.93 3.93 3mddA1 LYS 192 H -0.04 0.32 -0.49 -0.55 8.42 7.66 3mddA1 LYS 192 HA 0.02 0.33 0.97 -0.75 4.32 4.89 3mddA1 LYS 192 HB2 -0.01 -0.08 -0.19 -0.04 1.87 1.55 3mddA1 LYS 192 HB3 -0.04 0.03 -0.01 -0.04 1.79 1.73 3mddA1 LYS 192 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 3mddA1 LYS 192 HG3 -0.02 -0.03 0.13 -0.04 1.46 1.51 3mddA1 LYS 192 HD2 0.01 0.12 0.14 -0.04 1.69 1.92 3mddA1 LYS 192 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 3mddA1 LYS 192 HE2 0.00 -0.04 0.01 -0.04 2.99 2.93 3mddA1 LYS 192 HE3 0.00 0.06 0.04 -0.04 2.99 3.05 3mddA1 ALA 193 H -0.13 0.21 0.11 -0.55 8.40 8.04 3mddA1 ALA 193 HA -0.23 0.08 0.56 -0.75 4.34 4.00 3mddA1 ALA 193 HB3 -0.61 0.03 0.04 -0.04 1.41 0.83 3mddA1 PHE 194 H 0.08 0.20 -0.13 -0.55 8.34 7.93 3mddA1 PHE 194 HA 0.02 0.26 1.21 -0.75 4.62 5.36 3mddA1 PHE 194 HB2 0.13 -0.19 -0.11 -0.04 3.15 2.94 3mddA1 PHE 194 HB3 0.05 0.09 -0.11 -0.04 3.06 3.04 3mddA1 PHE 194 HD2 0.05 0.11 -0.21 -0.04 7.28 7.20 3mddA1 PHE 194 HE2 -0.06 0.02 -0.04 -0.04 7.38 7.26 3mddA1 PHE 194 HZ 0.01 0.28 0.03 -0.04 7.32 7.60 3mddA1 THR 195 H 0.14 0.91 0.36 -0.55 8.28 9.14 3mddA1 THR 195 HA -0.12 -0.03 0.90 -0.75 4.39 4.39 3mddA1 THR 195 HB -0.18 0.11 -0.05 -0.04 4.32 4.15 3mddA1 THR 195 HG23 -0.95 0.05 -0.20 -0.04 1.22 0.08 3mddA1 GLY 196 H -0.23 0.10 0.16 -0.55 8.43 7.92 3mddA1 GLY 196 HA2 -0.27 0.34 0.90 -0.51 4.01 4.47 3mddA1 GLY 196 HA3 0.07 -0.01 0.31 -0.51 4.01 3.87 3mddA1 PHE 197 H -0.18 0.74 0.35 -0.55 8.34 8.70 3mddA1 PHE 197 HA -0.09 0.28 1.00 -0.75 4.62 5.05 3mddA1 PHE 197 HB2 -0.19 -0.04 -0.14 -0.04 3.15 2.74 3mddA1 PHE 197 HB3 -0.11 0.11 -0.17 -0.04 3.06 2.84 3mddA1 PHE 197 HD2 -0.18 0.10 -0.28 -0.04 7.28 6.87 3mddA1 PHE 197 HE2 -0.52 -0.00 -0.24 -0.04 7.38 6.58 3mddA1 PHE 197 HZ -0.67 -0.02 -0.23 -0.04 7.32 6.35 3mddA1 ILE 198 H 0.04 0.56 0.19 -0.55 8.25 8.49 3mddA1 ILE 198 HA 0.03 0.31 0.97 -0.75 4.18 4.73 3mddA1 ILE 198 HB -0.30 0.01 0.23 -0.04 1.89 1.79 3mddA1 ILE 198 HG12 -0.11 -0.01 -0.14 -0.04 1.49 1.19 3mddA1 ILE 198 HG13 -0.44 -0.03 -0.03 -0.04 1.21 0.66 3mddA1 ILE 198 HG23 -1.35 -0.02 -0.09 -0.04 0.93 -0.57 3mddA1 ILE 198 HD13 -0.19 0.02 -0.03 -0.04 0.88 0.63 3mddA1 VAL 199 H 0.15 0.61 0.18 -0.55 8.24 8.63 3mddA1 VAL 199 HA 0.08 0.14 0.78 -0.75 4.13 4.38 3mddA1 VAL 199 HB 0.31 -0.07 -0.01 -0.04 2.12 2.30 3mddA1 VAL 199 HG13 0.27 0.05 -0.21 -0.04 0.97 1.04 3mddA1 VAL 199 HG23 -0.03 0.01 -0.33 -0.04 0.95 0.56 3mddA1 GLU 200 H 0.11 0.16 0.06 -0.55 8.60 8.38 3mddA1 GLU 200 HA 0.17 0.17 0.65 -0.75 4.29 4.53 3mddA1 GLU 200 HB2 0.10 -0.03 0.04 -0.04 2.09 2.16 3mddA1 GLU 200 HB3 0.14 0.08 0.12 -0.04 1.99 2.30 3mddA1 GLU 200 HG2 0.20 -0.04 -0.02 -0.04 2.34 2.43 3mddA1 GLU 200 HG3 0.14 0.01 0.05 -0.04 2.34 2.50 3mddA1 ALA 201 H -0.04 0.59 0.13 -0.55 8.40 8.53 3mddA1 ALA 201 HA 0.07 0.04 0.29 -0.75 4.34 3.99 3mddA1 ALA 201 HB3 -0.23 -0.01 -0.11 -0.04 1.41 1.02 3mddA1 ASP 202 H 0.04 0.06 -0.35 -0.55 8.40 7.60 3mddA1 ASP 202 HA 0.01 0.19 0.59 -0.75 4.63 4.67 3mddA1 ASP 202 HB2 0.01 -0.00 0.13 -0.04 2.71 2.81 3mddA1 ASP 202 HB3 0.01 0.01 0.02 -0.04 2.70 2.70 3mddA1 THR 203 H 0.07 0.30 -0.58 -0.55 8.28 7.52 3mddA1 THR 203 HA 0.04 0.13 0.76 -0.75 4.39 4.57 3mddA1 THR 203 HB 0.10 -0.01 0.04 -0.04 4.32 4.41 3mddA1 THR 203 HG23 0.06 0.07 0.02 -0.04 1.22 1.32 3mddA1 PRO 204 HA 0.00 -0.01 0.43 -0.51 4.44 4.34 3mddA1 PRO 204 HB2 0.01 0.03 0.11 -0.04 2.28 2.39 3mddA1 PRO 204 HB3 0.00 0.00 0.12 -0.04 2.02 2.11 3mddA1 PRO 204 HG2 0.01 0.00 0.13 -0.04 2.03 2.13 3mddA1 PRO 204 HG3 0.01 0.06 0.12 -0.04 2.03 2.17 3mddA1 PRO 204 HD2 0.03 0.07 0.26 -0.04 3.68 3.99 3mddA1 PRO 204 HD3 0.02 0.31 0.36 -0.04 3.65 4.30 3mddA1 GLY 205 H -0.02 0.12 0.15 -0.55 8.43 8.14 3mddA1 GLY 205 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.84 3mddA1 GLY 205 HA3 0.02 0.29 0.69 -0.51 4.01 4.51 3mddA1 VAL 206 H -0.03 0.48 -0.05 -0.55 8.24 8.09 3mddA1 VAL 206 HA -0.40 0.12 0.71 -0.75 4.13 3.81 3mddA1 VAL 206 HB -0.01 0.20 0.19 -0.04 2.12 2.46 3mddA1 VAL 206 HG13 -0.05 -0.03 -0.06 -0.04 0.97 0.79 3mddA1 VAL 206 HG23 0.04 -0.02 -0.10 -0.04 0.95 0.83 3mddA1 GLN 207 H -0.30 0.74 0.33 -0.55 8.47 8.69 3mddA1 GLN 207 HA -0.10 0.13 0.84 -0.75 4.36 4.48 3mddA1 GLN 207 HB2 -0.12 -0.12 0.17 -0.04 2.15 2.04 3mddA1 GLN 207 HB3 -0.08 0.01 0.03 -0.04 2.02 1.94 3mddA1 GLN 207 HG2 -0.09 -0.08 -0.52 -0.04 2.40 1.67 3mddA1 GLN 207 HG3 -0.12 0.14 -0.03 -0.04 2.39 2.34 3mddA1 GLN 207 HE21 -0.04 -0.02 -0.04 -0.04 6.97 6.83 3mddA1 GLN 207 HE22 -0.06 -0.05 -0.04 -0.04 7.69 7.50 3mddA1 ILE 208 H -0.09 0.23 0.08 -0.55 8.25 7.92 3mddA1 ILE 208 HA -0.12 0.02 0.68 -0.75 4.18 3.99 3mddA1 ILE 208 HB -0.05 -0.02 0.11 -0.04 1.89 1.90 3mddA1 ILE 208 HG12 0.00 0.05 -0.04 -0.04 1.49 1.46 3mddA1 ILE 208 HG13 -0.06 -0.07 -0.12 -0.04 1.21 0.92 3mddA1 ILE 208 HG23 -0.04 0.03 -0.13 -0.04 0.93 0.75 3mddA1 ILE 208 HD13 0.03 0.01 -0.00 -0.04 0.88 0.87 3mddA1 GLY 209 H -0.10 0.52 0.39 -0.55 8.43 8.70 3mddA1 GLY 209 HA2 -0.07 0.05 0.58 -0.51 4.01 4.06 3mddA1 GLY 209 HA3 -0.09 -0.02 0.43 -0.51 4.01 3.83 3mddA1 ARG 210 H -0.05 0.04 0.15 -0.55 8.46 8.04 3mddA1 ARG 210 HA -0.03 0.07 0.40 -0.75 4.34 4.03 3mddA1 ARG 210 HB2 -0.01 0.14 0.05 -0.04 1.90 2.04 3mddA1 ARG 210 HB3 -0.03 -0.00 0.12 -0.04 1.80 1.85 3mddA1 ARG 210 HG2 -0.04 -0.01 0.06 -0.04 1.67 1.63 3mddA1 ARG 210 HG3 -0.05 -0.14 0.04 -0.04 1.67 1.47 3mddA1 ARG 210 HD2 -0.03 -0.10 -0.15 -0.04 3.22 2.90 3mddA1 ARG 210 HD3 -0.01 0.26 -0.20 -0.04 3.22 3.23 3mddA1 LYS 211 H -0.01 0.10 0.16 -0.55 8.42 8.12 3mddA1 LYS 211 HA 0.01 0.08 0.57 -0.75 4.32 4.22 3mddA1 LYS 211 HB2 0.00 -0.04 0.11 -0.04 1.87 1.90 3mddA1 LYS 211 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 3mddA1 LYS 211 HG2 0.04 0.20 0.01 -0.04 1.46 1.67 3mddA1 LYS 211 HG3 0.03 -0.13 0.08 -0.04 1.46 1.39 3mddA1 LYS 211 HD2 0.04 -0.03 0.01 -0.04 1.69 1.66 3mddA1 LYS 211 HD3 0.03 -0.09 -0.06 -0.04 1.68 1.52 3mddA1 LYS 211 HE2 0.04 -0.01 0.05 -0.04 2.99 3.03 3mddA1 LYS 211 HE3 0.05 0.07 0.04 -0.04 2.99 3.10 3mddA1 GLU 212 H 0.06 0.59 0.35 -0.55 8.60 9.06 3mddA1 GLU 212 HA 0.07 0.06 0.61 -0.75 4.29 4.27 3mddA1 GLU 212 HB2 0.24 0.02 0.04 -0.04 2.09 2.35 3mddA1 GLU 212 HB3 0.31 -0.01 -0.09 -0.04 1.99 2.16 3mddA1 GLU 212 HG2 0.01 0.05 -0.04 -0.04 2.34 2.32 3mddA1 GLU 212 HG3 0.09 -0.10 -0.11 -0.04 2.34 2.18 3mddA1 ILE 213 H 0.08 0.13 0.12 -0.55 8.25 8.03 3mddA1 ILE 213 HA 0.04 0.21 0.78 -0.75 4.18 4.45 3mddA1 ILE 213 HB 0.03 -0.07 0.15 -0.04 1.89 1.96 3mddA1 ILE 213 HG12 0.03 -0.04 0.01 -0.04 1.49 1.45 3mddA1 ILE 213 HG13 0.02 -0.02 0.00 -0.04 1.21 1.18 3mddA1 ILE 213 HG23 0.01 0.03 -0.07 -0.04 0.93 0.86 3mddA1 ILE 213 HD13 0.03 0.04 -0.19 -0.04 0.88 0.71 3mddA1 ASN 214 H 0.01 0.28 0.10 -0.55 8.53 8.38 3mddA1 ASN 214 HA -0.02 0.12 0.77 -0.75 4.76 4.87 3mddA1 ASN 214 HB2 -0.06 0.19 -0.03 -0.04 2.88 2.94 3mddA1 ASN 214 HB3 -0.12 -0.12 0.09 -0.04 2.79 2.60 3mddA1 ASN 214 HD21 0.07 -0.07 -0.14 -0.04 7.03 6.85 3mddA1 ASN 214 HD22 -0.06 0.07 -0.09 -0.04 7.74 7.63 3mddA1 MET 215 H -0.06 0.09 0.13 -0.55 8.47 8.07 3mddA1 MET 215 HA -0.04 0.10 0.42 -0.75 4.52 4.25 3mddA1 MET 215 HB2 -0.04 -0.00 0.12 -0.04 2.15 2.18 3mddA1 MET 215 HB3 -0.06 -0.04 0.14 -0.04 2.03 2.03 3mddA1 MET 215 HG2 -0.05 0.00 -0.26 -0.04 2.63 2.29 3mddA1 MET 215 HG3 -0.04 0.01 0.04 -0.04 2.56 2.53 3mddA1 MET 215 HE3 -0.05 0.04 0.05 -0.04 2.10 2.09 3mddA1 GLY 216 H -0.07 0.05 -0.09 -0.55 8.43 7.77 3mddA1 GLY 216 HA2 -0.05 0.17 0.73 -0.51 4.01 4.35 3mddA1 GLY 216 HA3 -0.06 0.13 -0.09 -0.51 4.01 3.47 3mddA1 GLN 217 H -0.05 0.13 0.10 -0.55 8.47 8.09 3mddA1 GLN 217 HA -0.05 -0.10 0.34 -0.75 4.36 3.79 3mddA1 GLN 217 HB2 -0.12 0.17 0.01 -0.04 2.15 2.16 3mddA1 GLN 217 HB3 -0.09 -0.02 0.17 -0.04 2.02 2.04 3mddA1 GLN 217 HG2 -0.07 -0.16 -0.18 -0.04 2.40 1.95 3mddA1 GLN 217 HG3 -0.11 -0.00 -0.08 -0.04 2.39 2.16 3mddA1 GLN 217 HE21 -0.45 0.01 -0.05 -0.04 6.97 6.43 3mddA1 GLN 217 HE22 -0.23 0.03 -0.05 -0.04 7.69 7.40 3mddA1 ARG 218 H -0.02 0.08 -0.22 -0.55 8.46 7.74 3mddA1 ARG 218 HA -0.00 0.16 0.29 -0.75 4.34 4.04 3mddA1 ARG 218 HB2 0.00 0.02 0.08 -0.04 1.90 1.97 3mddA1 ARG 218 HB3 0.01 0.08 0.08 -0.04 1.80 1.93 3mddA1 ARG 218 HG2 -0.02 0.09 -0.22 -0.04 1.67 1.48 3mddA1 ARG 218 HG3 -0.02 -0.24 -0.23 -0.04 1.67 1.13 3mddA1 ARG 218 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.14 3mddA1 ARG 218 HD3 -0.02 0.11 -0.01 -0.04 3.22 3.26 3mddA1 CYS 219 H -0.00 -0.15 -0.44 -0.55 8.50 7.36 3mddA1 CYS 219 HA 0.07 0.26 0.51 -0.75 4.58 4.66 3mddA1 CYS 219 HB2 0.01 0.27 0.02 -0.04 2.97 3.22 3mddA1 CYS 219 HB3 0.07 -0.01 -0.21 -0.04 2.97 2.77 3mddA1 SER 220 H 0.00 0.20 -0.24 -0.55 8.46 7.88 3mddA1 SER 220 HA 0.06 -0.01 0.45 -0.75 4.49 4.23 3mddA1 SER 220 HB2 -0.04 -0.02 0.13 -0.04 3.95 3.98 3mddA1 SER 220 HB3 -0.02 0.27 0.13 -0.04 3.93 4.27 3mddA1 ASP 221 H 0.26 0.07 0.14 -0.55 8.40 8.32 3mddA1 ASP 221 HA 0.07 0.25 0.71 -0.75 4.63 4.90 3mddA1 ASP 221 HB2 -0.05 0.14 0.04 -0.04 2.71 2.80 3mddA1 ASP 221 HB3 -0.02 -0.14 0.22 -0.04 2.70 2.71 3mddA1 THR 222 H 0.07 0.41 0.15 -0.55 8.28 8.35 3mddA1 THR 222 HA 0.10 0.14 0.63 -0.75 4.39 4.50 3mddA1 THR 222 HB 0.15 0.10 0.03 -0.04 4.32 4.56 3mddA1 THR 222 HG23 0.38 -0.02 -0.25 -0.04 1.22 1.29 3mddA1 ARG 223 H 0.06 0.44 0.11 -0.55 8.46 8.52 3mddA1 ARG 223 HA -0.02 0.23 0.82 -0.75 4.34 4.62 3mddA1 ARG 223 HB2 -0.02 -0.10 -0.19 -0.04 1.90 1.55 3mddA1 ARG 223 HB3 -0.05 0.14 -0.04 -0.04 1.80 1.80 3mddA1 ARG 223 HG2 -0.01 0.32 -0.22 -0.04 1.67 1.72 3mddA1 ARG 223 HG3 0.01 -0.27 -0.92 -0.04 1.67 0.45 3mddA1 ARG 223 HD2 -0.04 -0.15 -0.20 -0.04 3.22 2.78 3mddA1 ARG 223 HD3 -0.03 -0.05 -0.29 -0.04 3.22 2.81 3mddA1 GLY 224 H -0.11 0.33 0.18 -0.55 8.43 8.28 3mddA1 GLY 224 HA2 -0.20 0.14 0.90 -0.51 4.01 4.35 3mddA1 GLY 224 HA3 -0.21 0.02 0.39 -0.51 4.01 3.70 3mddA1 ILE 225 H -0.14 0.56 0.27 -0.55 8.25 8.40 3mddA1 ILE 225 HA -0.20 0.27 0.99 -0.75 4.18 4.48 3mddA1 ILE 225 HB -0.23 -0.08 -0.02 -0.04 1.89 1.52 3mddA1 ILE 225 HG12 -0.15 0.09 -0.18 -0.04 1.49 1.20 3mddA1 ILE 225 HG13 -0.15 -0.20 -0.76 -0.04 1.21 0.07 3mddA1 ILE 225 HG23 -0.66 0.03 -0.25 -0.04 0.93 0.01 3mddA1 ILE 225 HD13 -0.37 -0.01 -0.15 -0.04 0.88 0.31 3mddA1 VAL 226 H -0.24 0.72 0.34 -0.55 8.24 8.51 3mddA1 VAL 226 HA -0.06 0.09 1.02 -0.75 4.13 4.42 3mddA1 VAL 226 HB -0.12 0.06 0.19 -0.04 2.12 2.21 3mddA1 VAL 226 HG13 -0.05 0.00 -0.12 -0.04 0.97 0.76 3mddA1 VAL 226 HG23 -0.07 -0.02 -0.04 -0.04 0.95 0.77 3mddA1 PHE 227 H 0.12 0.80 0.42 -0.55 8.34 9.12 3mddA1 PHE 227 HA -0.04 0.29 0.89 -0.75 4.62 5.00 3mddA1 PHE 227 HB2 -0.07 -0.10 0.06 -0.04 3.15 3.00 3mddA1 PHE 227 HB3 -0.06 0.07 -0.14 -0.04 3.06 2.88 3mddA1 PHE 227 HD2 -0.08 0.02 -0.25 -0.04 7.28 6.93 3mddA1 PHE 227 HE2 -0.09 -0.00 -0.20 -0.04 7.38 7.04 3mddA1 PHE 227 HZ -0.36 -0.01 -0.20 -0.04 7.32 6.71 3mddA1 GLU 228 H 0.01 0.71 0.23 -0.55 8.60 9.01 3mddA1 GLU 228 HA 0.03 0.09 1.07 -0.75 4.29 4.72 3mddA1 GLU 228 HB2 -0.01 0.04 0.19 -0.04 2.09 2.27 3mddA1 GLU 228 HB3 -0.00 0.00 -0.01 -0.04 1.99 1.93 3mddA1 GLU 228 HG2 -0.01 -0.00 -0.00 -0.04 2.34 2.29 3mddA1 GLU 228 HG3 -0.02 -0.01 -0.11 -0.04 2.34 2.15 3mddA1 ASP 229 H 0.02 0.14 0.11 -0.55 8.40 8.12 3mddA1 ASP 229 HA 0.01 -0.00 0.17 -0.75 4.63 4.05 3mddA1 ASP 229 HB2 0.01 0.08 -0.13 -0.04 2.71 2.63 3mddA1 ASP 229 HB3 0.00 -0.01 0.13 -0.04 2.70 2.78 3mddA1 VAL 230 H 0.05 0.52 -0.18 -0.55 8.24 8.07 3mddA1 VAL 230 HA 0.05 0.29 0.58 -0.75 4.13 4.30 3mddA1 VAL 230 HB 0.11 -0.08 0.05 -0.04 2.12 2.15 3mddA1 VAL 230 HG13 0.15 0.02 -0.22 -0.04 0.97 0.88 3mddA1 VAL 230 HG23 0.25 -0.02 -0.23 -0.04 0.95 0.90 3mddA1 ARG 231 H 0.03 0.26 0.23 -0.55 8.46 8.42 3mddA1 ARG 231 HA -0.00 0.16 0.73 -0.75 4.34 4.48 3mddA1 ARG 231 HB2 0.02 -0.01 0.11 -0.04 1.90 1.98 3mddA1 ARG 231 HB3 0.01 -0.06 -0.04 -0.04 1.80 1.67 3mddA1 ARG 231 HG2 0.00 -0.05 -0.08 -0.04 1.67 1.50 3mddA1 ARG 231 HG3 0.01 0.20 -0.02 -0.04 1.67 1.82 3mddA1 ARG 231 HD2 0.01 0.02 0.02 -0.04 3.22 3.22 3mddA1 ARG 231 HD3 0.01 0.00 0.05 -0.04 3.22 3.25 3mddA1 VAL 232 H 0.01 0.59 0.29 -0.55 8.24 8.58 3mddA1 VAL 232 HA 0.05 0.18 0.85 -0.75 4.13 4.45 3mddA1 VAL 232 HB -0.15 -0.01 0.02 -0.04 2.12 1.95 3mddA1 VAL 232 HG13 0.10 0.02 -0.13 -0.04 0.97 0.92 3mddA1 VAL 232 HG23 -0.08 -0.01 -0.33 -0.04 0.95 0.49 3mddA1 PRO 233 HA 0.09 0.13 0.58 -0.51 4.44 4.72 3mddA1 PRO 233 HB2 0.08 -0.11 0.07 -0.04 2.28 2.28 3mddA1 PRO 233 HB3 0.06 0.07 0.14 -0.04 2.02 2.25 3mddA1 PRO 233 HG2 0.09 0.01 0.08 -0.04 2.03 2.17 3mddA1 PRO 233 HG3 0.07 0.08 0.08 -0.04 2.03 2.23 3mddA1 PRO 233 HD2 0.08 0.16 0.27 -0.04 3.68 4.15 3mddA1 PRO 233 HD3 0.06 0.22 0.16 -0.04 3.65 4.05 3mddA1 LYS 234 H 0.11 0.59 0.37 -0.55 8.42 8.93 3mddA1 LYS 234 HA 0.39 0.07 0.32 -0.75 4.32 4.34 3mddA1 LYS 234 HB2 0.18 -0.02 0.03 -0.04 1.87 2.02 3mddA1 LYS 234 HB3 0.09 0.08 -0.02 -0.04 1.79 1.90 3mddA1 LYS 234 HG2 0.05 -0.01 0.10 -0.04 1.46 1.56 3mddA1 LYS 234 HG3 0.07 -0.16 0.14 -0.04 1.46 1.47 3mddA1 LYS 234 HD2 0.08 0.03 -0.50 -0.04 1.69 1.26 3mddA1 LYS 234 HD3 0.06 0.00 -0.07 -0.04 1.68 1.64 3mddA1 LYS 234 HE2 0.05 -0.04 -0.06 -0.04 2.99 2.91 3mddA1 LYS 234 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 3mddA1 GLU 235 H 0.09 0.06 -0.27 -0.55 8.60 7.94 3mddA1 GLU 235 HA 0.06 0.11 0.38 -0.75 4.29 4.09 3mddA1 GLU 235 HB2 0.06 0.03 -0.03 -0.04 2.09 2.11 3mddA1 GLU 235 HB3 0.05 0.00 0.09 -0.04 1.99 2.09 3mddA1 GLU 235 HG2 0.07 -0.04 -0.03 -0.04 2.34 2.30 3mddA1 GLU 235 HG3 0.05 0.04 -0.01 -0.04 2.34 2.38 3mddA1 ASN 236 H 0.12 0.47 -0.66 -0.55 8.53 7.91 3mddA1 ASN 236 HA 0.04 0.09 0.62 -0.75 4.76 4.75 3mddA1 ASN 236 HB2 0.13 0.25 0.05 -0.04 2.88 3.28 3mddA1 ASN 236 HB3 0.10 -0.04 0.13 -0.04 2.79 2.93 3mddA1 ASN 236 HD21 0.11 -0.11 -0.00 -0.04 7.03 6.99 3mddA1 ASN 236 HD22 0.05 0.18 0.15 -0.04 7.74 8.08 3mddA1 VAL 237 H 0.05 0.41 -0.25 -0.55 8.24 7.90 3mddA1 VAL 237 HA -0.39 0.11 0.71 -0.75 4.13 3.80 3mddA1 VAL 237 HB -0.05 0.12 0.03 -0.04 2.12 2.19 3mddA1 VAL 237 HG13 -0.30 -0.06 -0.23 -0.04 0.97 0.34 3mddA1 VAL 237 HG23 -0.14 -0.01 -0.02 -0.04 0.95 0.74 3mddA1 LEU 238 H -0.20 0.51 0.17 -0.55 8.37 8.29 3mddA1 LEU 238 HA -0.04 0.01 0.25 -0.75 4.35 3.81 3mddA1 LEU 238 HB2 -0.03 -0.12 0.12 -0.04 1.64 1.57 3mddA1 LEU 238 HB3 -0.01 0.12 -0.12 -0.04 1.64 1.60 3mddA1 LEU 238 HG 0.04 0.05 -0.33 -0.04 1.64 1.36 3mddA1 LEU 238 HD13 0.24 0.00 -0.31 -0.04 0.93 0.83 3mddA1 LEU 238 HD23 -0.03 0.00 -0.21 -0.04 0.89 0.61 3mddA1 THR 239 H -0.06 -0.13 0.11 -0.55 8.28 7.64 3mddA1 THR 239 HA -0.02 0.30 1.01 -0.75 4.39 4.93 3mddA1 THR 239 HB -0.02 -0.15 0.15 -0.04 4.32 4.27 3mddA1 THR 239 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.05 3mddA1 GLY 240 H -0.08 -0.02 0.13 -0.55 8.43 7.91 3mddA1 GLY 240 HA2 -0.05 0.07 0.24 -0.51 4.01 3.76 3mddA1 GLY 240 HA3 -0.02 0.19 0.47 -0.51 4.01 4.14 3mddA1 GLU 241 H -0.02 0.18 0.12 -0.55 8.60 8.34 3mddA1 GLU 241 HA -0.12 -0.02 0.41 -0.75 4.29 3.81 3mddA1 GLU 241 HB2 0.05 -0.00 0.16 -0.04 2.09 2.25 3mddA1 GLU 241 HB3 0.02 0.10 -0.08 -0.04 1.99 1.99 3mddA1 GLU 241 HG2 0.04 0.01 -0.00 -0.04 2.34 2.34 3mddA1 GLU 241 HG3 0.11 -0.02 0.01 -0.04 2.34 2.40 3mddA1 GLY 242 H -0.04 0.09 0.03 -0.55 8.43 7.96 3mddA1 GLY 242 HA2 0.00 0.05 0.22 -0.51 4.01 3.78 3mddA1 GLY 242 HA3 0.00 0.17 0.62 -0.51 4.01 4.29 3mddA1 ALA 243 H -0.01 0.39 -0.30 -0.55 8.40 7.92 3mddA1 ALA 243 HA 0.06 0.17 0.64 -0.75 4.34 4.45 3mddA1 ALA 243 HB3 0.00 0.02 0.07 -0.04 1.41 1.47 3mddA1 GLY 244 H 0.08 0.69 -0.30 -0.55 8.43 8.36 3mddA1 GLY 244 HA2 0.08 0.04 0.32 -0.51 4.01 3.93 3mddA1 GLY 244 HA3 0.12 0.03 -0.20 -0.51 4.01 3.45 3mddA1 PHE 245 H 0.31 0.31 -0.18 -0.55 8.34 8.24 3mddA1 PHE 245 HA -0.02 0.06 0.37 -0.75 4.62 4.28 3mddA1 PHE 245 HB2 0.24 0.15 0.08 -0.04 3.15 3.58 3mddA1 PHE 245 HB3 0.10 0.04 -0.05 -0.04 3.06 3.11 3mddA1 PHE 245 HD2 -0.14 0.04 -0.17 -0.04 7.28 6.97 3mddA1 PHE 245 HE2 -0.03 -0.03 -0.08 -0.04 7.38 7.20 3mddA1 PHE 245 HZ 0.05 -0.01 -0.02 -0.04 7.32 7.30 3mddA1 LYS 246 H 0.15 0.20 -0.29 -0.55 8.42 7.93 3mddA1 LYS 246 HA 0.03 0.04 0.42 -0.75 4.32 4.06 3mddA1 LYS 246 HB2 0.08 0.02 0.08 -0.04 1.87 2.01 3mddA1 LYS 246 HB3 0.04 0.15 0.09 -0.04 1.79 2.02 3mddA1 LYS 246 HG2 0.00 -0.08 0.00 -0.04 1.46 1.34 3mddA1 LYS 246 HG3 0.02 0.02 -0.00 -0.04 1.46 1.46 3mddA1 LYS 246 HD2 0.00 0.04 -0.06 -0.04 1.69 1.63 3mddA1 LYS 246 HD3 -0.02 0.04 -0.46 -0.04 1.68 1.21 3mddA1 LYS 246 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 3mddA1 LYS 246 HE3 -0.02 0.14 -0.06 -0.04 2.99 3.01 3mddA1 ILE 247 H 0.00 0.31 -0.28 -0.55 8.25 7.73 3mddA1 ILE 247 HA -0.09 0.10 0.39 -0.75 4.18 3.83 3mddA1 ILE 247 HB 0.04 0.04 0.11 -0.04 1.89 2.05 3mddA1 ILE 247 HG12 -0.03 0.07 -0.03 -0.04 1.49 1.45 3mddA1 ILE 247 HG13 -0.00 0.13 0.09 -0.04 1.21 1.39 3mddA1 ILE 247 HG23 -0.14 0.00 -0.15 -0.04 0.93 0.61 3mddA1 ILE 247 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.79 3mddA1 ALA 248 H -0.11 0.44 -0.22 -0.55 8.40 7.96 3mddA1 ALA 248 HA -0.23 0.04 0.34 -0.75 4.34 3.73 3mddA1 ALA 248 HB3 -0.22 0.03 0.05 -0.04 1.41 1.23 3mddA1 MET 249 H -0.41 0.50 -0.18 -0.55 8.47 7.83 3mddA1 MET 249 HA -0.52 0.00 0.40 -0.75 4.52 3.64 3mddA1 MET 249 HB2 -0.16 0.10 0.12 -0.04 2.15 2.16 3mddA1 MET 249 HB3 -0.07 -0.06 0.01 -0.04 2.03 1.86 3mddA1 MET 249 HG2 -0.78 0.26 0.13 -0.04 2.63 2.20 3mddA1 MET 249 HG3 -0.28 -0.04 -0.00 -0.04 2.56 2.20 3mddA1 MET 249 HE3 -0.50 0.00 -0.04 -0.04 2.10 1.52 3mddA1 GLY 250 H -0.20 0.59 -0.17 -0.55 8.43 8.11 3mddA1 GLY 250 HA2 -0.07 -0.05 0.37 -0.51 4.01 3.75 3mddA1 GLY 250 HA3 -0.10 0.15 0.27 -0.51 4.01 3.82 3mddA1 THR 251 H -0.34 0.38 -0.55 -0.55 8.28 7.22 3mddA1 THR 251 HA -0.16 0.02 0.32 -0.75 4.39 3.82 3mddA1 THR 251 HB -0.52 0.33 0.16 -0.04 4.32 4.26 3mddA1 THR 251 HG23 -0.23 -0.03 -0.12 -0.04 1.22 0.79 3mddA1 PHE 252 H -0.51 0.41 -0.15 -0.55 8.34 7.54 3mddA1 PHE 252 HA -0.10 -0.02 0.37 -0.75 4.62 4.11 3mddA1 PHE 252 HB2 -0.05 0.11 0.09 -0.04 3.15 3.26 3mddA1 PHE 252 HB3 -0.06 -0.04 0.01 -0.04 3.06 2.93 3mddA1 PHE 252 HD2 -0.10 -0.04 0.00 -0.04 7.28 7.10 3mddA1 PHE 252 HE2 -0.05 -0.05 -0.06 -0.04 7.38 7.18 3mddA1 PHE 252 HZ 0.03 -0.05 -0.07 -0.04 7.32 7.18 3mddA1 ASP 253 H 0.04 0.35 -0.28 -0.55 8.40 7.97 3mddA1 ASP 253 HA 0.06 -0.06 0.34 -0.75 4.63 4.22 3mddA1 ASP 253 HB2 -0.00 0.28 0.11 -0.04 2.71 3.06 3mddA1 ASP 253 HB3 0.02 -0.05 0.06 -0.04 2.70 2.69 3mddA1 LYS 254 H -0.03 0.35 -0.34 -0.55 8.42 7.85 3mddA1 LYS 254 HA -0.05 0.06 0.64 -0.75 4.32 4.22 3mddA1 LYS 254 HB2 -0.09 0.18 0.12 -0.04 1.87 2.04 3mddA1 LYS 254 HB3 -0.18 -0.06 -0.04 -0.04 1.79 1.46 3mddA1 LYS 254 HG2 -0.05 -0.06 -0.02 -0.04 1.46 1.29 3mddA1 LYS 254 HG3 -0.03 0.02 -0.03 -0.04 1.46 1.37 3mddA1 LYS 254 HD2 0.00 0.05 -0.05 -0.04 1.69 1.65 3mddA1 LYS 254 HD3 -0.06 -0.04 -0.04 -0.04 1.68 1.49 3mddA1 LYS 254 HE2 0.22 0.04 -0.06 -0.04 2.99 3.14 3mddA1 LYS 254 HE3 0.13 -0.06 -0.05 -0.04 2.99 2.98 3mddA1 THR 255 H -0.02 0.38 0.04 -0.55 8.28 8.13 3mddA1 THR 255 HA -0.07 0.09 0.65 -0.75 4.39 4.30 3mddA1 THR 255 HB -0.07 -0.06 -0.02 -0.04 4.32 4.12 3mddA1 THR 255 HG23 -0.11 0.06 -0.08 -0.04 1.22 1.05 3mddA1 ARG 256 H 0.02 0.79 0.03 -0.55 8.46 8.74 3mddA1 ARG 256 HA -0.06 0.02 0.33 -0.75 4.34 3.88 3mddA1 ARG 256 HB2 0.00 0.03 0.07 -0.04 1.90 1.97 3mddA1 ARG 256 HB3 0.02 0.02 0.03 -0.04 1.80 1.82 3mddA1 ARG 256 HG2 -0.00 0.11 -0.24 -0.04 1.67 1.50 3mddA1 ARG 256 HG3 -0.05 -0.03 0.02 -0.04 1.67 1.56 3mddA1 ARG 256 HD2 -0.04 -0.08 -0.16 -0.04 3.22 2.90 3mddA1 ARG 256 HD3 -0.07 0.01 -0.06 -0.04 3.22 3.05 3mddA1 PRO 257 HA 0.06 -0.03 0.53 -0.51 4.44 4.49 3mddA1 PRO 257 HB2 0.04 0.05 0.04 -0.04 2.28 2.38 3mddA1 PRO 257 HB3 0.11 -0.01 0.09 -0.04 2.02 2.17 3mddA1 PRO 257 HG2 0.02 0.11 0.03 -0.04 2.03 2.15 3mddA1 PRO 257 HG3 0.07 -0.02 -0.03 -0.04 2.03 2.00 3mddA1 PRO 257 HD2 -0.00 0.11 -0.55 -0.04 3.68 3.19 3mddA1 PRO 257 HD3 0.03 0.07 0.04 -0.04 3.65 3.75 3mddA1 PRO 258 HA -0.16 -0.05 0.34 -0.51 4.44 4.06 3mddA1 PRO 258 HB2 -0.05 0.11 -0.01 -0.04 2.28 2.30 3mddA1 PRO 258 HB3 -0.06 -0.06 -0.04 -0.04 2.02 1.82 3mddA1 PRO 258 HG2 -0.08 0.11 0.09 -0.04 2.03 2.11 3mddA1 PRO 258 HG3 -0.07 -0.03 0.05 -0.04 2.03 1.93 3mddA1 PRO 258 HD2 -0.04 0.25 -0.56 -0.04 3.68 3.28 3mddA1 PRO 258 HD3 -0.03 0.12 0.00 -0.04 3.65 3.70 3mddA1 VAL 259 H -0.03 0.51 -0.24 -0.55 8.24 7.94 3mddA1 VAL 259 HA 0.12 -0.01 0.52 -0.75 4.13 4.01 3mddA1 VAL 259 HB 0.06 -0.07 0.06 -0.04 2.12 2.12 3mddA1 VAL 259 HG13 -0.09 0.17 0.10 -0.04 0.97 1.11 3mddA1 VAL 259 HG23 0.01 -0.00 -0.09 -0.04 0.95 0.83 3mddA1 ALA 260 H -0.02 0.55 -0.13 -0.55 8.40 8.24 3mddA1 ALA 260 HA -0.00 0.07 0.43 -0.75 4.34 4.08 3mddA1 ALA 260 HB3 0.07 0.05 -0.01 -0.04 1.41 1.48 3mddA1 ALA 261 H -0.26 0.48 -0.08 -0.55 8.40 7.99 3mddA1 ALA 261 HA -0.50 0.02 0.37 -0.75 4.34 3.47 3mddA1 ALA 261 HB3 -0.68 0.08 0.11 -0.04 1.41 0.88 3mddA1 GLY 262 H -0.06 0.42 -0.39 -0.55 8.43 7.85 3mddA1 GLY 262 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 3mddA1 GLY 262 HA3 0.09 0.11 0.22 -0.51 4.01 3.91 3mddA1 ALA 263 H -0.23 0.41 -0.37 -0.55 8.40 7.66 3mddA1 ALA 263 HA -0.84 0.01 0.48 -0.75 4.34 3.24 3mddA1 ALA 263 HB3 -0.57 0.09 0.00 -0.04 1.41 0.89 3mddA1 VAL 264 H -0.08 0.36 -0.29 -0.55 8.24 7.68 3mddA1 VAL 264 HA 0.00 0.02 0.49 -0.75 4.13 3.89 3mddA1 VAL 264 HB 0.15 0.21 0.16 -0.04 2.12 2.60 3mddA1 VAL 264 HG13 0.17 -0.01 -0.06 -0.04 0.97 1.02 3mddA1 VAL 264 HG23 0.20 0.08 -0.13 -0.04 0.95 1.06 3mddA1 GLY 265 H 0.00 0.43 -0.15 -0.55 8.43 8.17 3mddA1 GLY 265 HA2 0.15 0.04 0.39 -0.51 4.01 4.08 3mddA1 GLY 265 HA3 0.09 0.16 0.29 -0.51 4.01 4.04 3mddA1 LEU 266 H -0.05 0.30 -0.47 -0.55 8.37 7.61 3mddA1 LEU 266 HA -0.05 0.11 0.43 -0.75 4.35 4.08 3mddA1 LEU 266 HB2 -0.01 0.00 0.06 -0.04 1.64 1.65 3mddA1 LEU 266 HB3 -0.13 0.13 0.17 -0.04 1.64 1.77 3mddA1 LEU 266 HG -0.05 0.05 -0.02 -0.04 1.64 1.57 3mddA1 LEU 266 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 3mddA1 LEU 266 HD23 0.10 -0.03 -0.00 -0.04 0.89 0.92 3mddA1 ALA 267 H -0.06 0.53 -0.11 -0.55 8.40 8.21 3mddA1 ALA 267 HA -0.03 -0.01 0.39 -0.75 4.34 3.94 3mddA1 ALA 267 HB3 -0.03 0.03 0.08 -0.04 1.41 1.44 3mddA1 GLN 268 H 0.05 0.66 -0.26 -0.55 8.47 8.38 3mddA1 GLN 268 HA 0.09 -0.04 0.43 -0.75 4.36 4.09 3mddA1 GLN 268 HB2 0.11 -0.01 0.07 -0.04 2.15 2.28 3mddA1 GLN 268 HB3 0.21 0.13 0.14 -0.04 2.02 2.46 3mddA1 GLN 268 HG2 0.13 -0.01 -0.03 -0.04 2.40 2.45 3mddA1 GLN 268 HG3 0.35 0.03 -0.15 -0.04 2.39 2.57 3mddA1 GLN 268 HE21 0.07 -0.02 -0.01 -0.04 6.97 6.98 3mddA1 GLN 268 HE22 0.12 0.03 -0.02 -0.04 7.69 7.77 3mddA1 ARG 269 H -0.01 0.49 -0.25 -0.55 8.46 8.14 3mddA1 ARG 269 HA -0.45 -0.00 0.44 -0.75 4.34 3.57 3mddA1 ARG 269 HB2 -0.64 0.15 0.28 -0.04 1.90 1.65 3mddA1 ARG 269 HB3 -0.21 0.09 0.27 -0.04 1.80 1.91 3mddA1 ARG 269 HG2 -0.30 0.08 0.09 -0.04 1.67 1.49 3mddA1 ARG 269 HG3 -0.23 -0.13 -0.15 -0.04 1.67 1.12 3mddA1 ARG 269 HD2 -0.57 -0.15 0.13 -0.04 3.22 2.58 3mddA1 ARG 269 HD3 -1.19 0.19 0.12 -0.04 3.22 2.29 3mddA1 ALA 270 H -0.05 0.59 -0.12 -0.55 8.40 8.27 3mddA1 ALA 270 HA -0.03 -0.03 0.34 -0.75 4.34 3.87 3mddA1 ALA 270 HB3 -0.02 0.06 -0.02 -0.04 1.41 1.39 3mddA1 LEU 271 H 0.03 0.49 -0.25 -0.55 8.37 8.09 3mddA1 LEU 271 HA 0.06 -0.02 0.43 -0.75 4.35 4.07 3mddA1 LEU 271 HB2 0.04 0.05 0.07 -0.04 1.64 1.76 3mddA1 LEU 271 HB3 0.07 0.14 0.17 -0.04 1.64 1.97 3mddA1 LEU 271 HG 0.06 -0.02 -0.19 -0.04 1.64 1.45 3mddA1 LEU 271 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.86 3mddA1 LEU 271 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.85 3mddA1 ASP 272 H 0.09 0.66 -0.05 -0.55 8.40 8.56 3mddA1 ASP 272 HA 0.10 -0.02 0.41 -0.75 4.63 4.37 3mddA1 ASP 272 HB2 0.14 0.19 0.22 -0.04 2.71 3.22 3mddA1 ASP 272 HB3 0.16 -0.05 0.01 -0.04 2.70 2.79 3mddA1 GLU 273 H 0.08 0.60 -0.15 -0.55 8.60 8.59 3mddA1 GLU 273 HA 0.18 0.02 0.45 -0.75 4.29 4.19 3mddA1 GLU 273 HB2 0.11 0.15 0.10 -0.04 2.09 2.40 3mddA1 GLU 273 HB3 0.30 -0.09 -0.02 -0.04 1.99 2.13 3mddA1 GLU 273 HG2 -0.00 0.22 0.07 -0.04 2.34 2.58 3mddA1 GLU 273 HG3 -0.03 -0.05 -0.06 -0.04 2.34 2.17 3mddA1 ALA 274 H 0.16 0.52 -0.14 -0.55 8.40 8.39 3mddA1 ALA 274 HA 0.24 0.02 0.52 -0.75 4.34 4.37 3mddA1 ALA 274 HB3 0.13 0.02 0.12 -0.04 1.41 1.64 3mddA1 THR 275 H 0.10 0.57 -0.16 -0.55 8.28 8.25 3mddA1 THR 275 HA 0.06 -0.00 0.46 -0.75 4.39 4.15 3mddA1 THR 275 HB 0.07 0.11 0.14 -0.04 4.32 4.60 3mddA1 THR 275 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.12 3mddA1 LYS 276 H 0.09 0.59 -0.04 -0.55 8.42 8.51 3mddA1 LYS 276 HA 0.04 0.03 0.33 -0.75 4.32 3.97 3mddA1 LYS 276 HB2 0.12 0.12 0.22 -0.04 1.87 2.28 3mddA1 LYS 276 HB3 0.09 -0.01 -0.04 -0.04 1.79 1.79 3mddA1 LYS 276 HG2 0.08 -0.02 0.02 -0.04 1.46 1.50 3mddA1 LYS 276 HG3 0.05 -0.03 0.05 -0.04 1.46 1.49 3mddA1 LYS 276 HD2 0.07 -0.06 0.01 -0.04 1.69 1.67 3mddA1 LYS 276 HD3 0.08 0.18 0.11 -0.04 1.68 2.02 3mddA1 LYS 276 HE2 0.10 -0.03 -0.03 -0.04 2.99 2.99 3mddA1 LYS 276 HE3 0.12 -0.06 -0.11 -0.04 2.99 2.90 3mddA1 TYR 277 H 0.09 0.46 -0.25 -0.55 8.29 8.04 3mddA1 TYR 277 HA -0.17 0.01 0.41 -0.75 4.56 4.05 3mddA1 TYR 277 HB2 -0.75 0.12 0.15 -0.04 3.06 2.53 3mddA1 TYR 277 HB3 -0.51 0.08 0.07 -0.04 2.98 2.58 3mddA1 TYR 277 HD2 -0.37 0.05 -0.11 -0.04 7.15 6.68 3mddA1 TYR 277 HE2 -0.12 0.03 0.04 -0.04 6.85 6.76 3mddA1 ALA 278 H 0.04 0.54 -0.25 -0.55 8.40 8.19 3mddA1 ALA 278 HA 0.00 -0.01 0.51 -0.75 4.34 4.10 3mddA1 ALA 278 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 3mddA1 LEU 279 H -0.04 0.42 -0.57 -0.55 8.37 7.63 3mddA1 LEU 279 HA -0.04 -0.01 0.66 -0.75 4.35 4.20 3mddA1 LEU 279 HB2 -0.01 0.32 0.12 -0.04 1.64 2.03 3mddA1 LEU 279 HB3 -0.02 -0.02 0.13 -0.04 1.64 1.69 3mddA1 LEU 279 HG -0.01 -0.04 0.06 -0.04 1.64 1.61 3mddA1 LEU 279 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3mddA1 LEU 279 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 3mddA1 GLU 280 H -0.17 0.20 -0.31 -0.55 8.60 7.78 3mddA1 GLU 280 HA -0.10 0.14 0.88 -0.75 4.29 4.46 3mddA1 GLU 280 HB2 -0.19 0.15 0.10 -0.04 2.09 2.11 3mddA1 GLU 280 HB3 -0.33 -0.05 0.12 -0.04 1.99 1.68 3mddA1 GLU 280 HG2 -0.10 -0.06 0.01 -0.04 2.34 2.15 3mddA1 GLU 280 HG3 -0.07 0.04 0.04 -0.04 2.34 2.32 3mddA1 ARG 281 H -0.44 0.50 0.30 -0.55 8.46 8.26 3mddA1 ARG 281 HA -0.22 0.02 0.51 -0.75 4.34 3.90 3mddA1 ARG 281 HB2 -0.89 0.01 0.18 -0.04 1.90 1.16 3mddA1 ARG 281 HB3 -0.36 0.03 0.17 -0.04 1.80 1.60 3mddA1 ARG 281 HG2 0.02 0.03 -0.03 -0.04 1.67 1.65 3mddA1 ARG 281 HG3 -0.05 0.01 -0.22 -0.04 1.67 1.36 3mddA1 ARG 281 HD2 -0.10 -0.04 0.13 -0.04 3.22 3.17 3mddA1 ARG 281 HD3 -0.09 -0.00 0.06 -0.04 3.22 3.15 3mddA1 LYS 282 H -0.08 0.19 0.24 -0.55 8.42 8.22 3mddA1 LYS 282 HA -0.01 0.26 1.01 -0.75 4.32 4.82 3mddA1 LYS 282 HB2 -0.04 -0.05 0.01 -0.04 1.87 1.75 3mddA1 LYS 282 HB3 -0.01 -0.06 -0.24 -0.04 1.79 1.43 3mddA1 LYS 282 HG2 -0.05 -0.03 -0.37 -0.04 1.46 0.98 3mddA1 LYS 282 HG3 -0.06 0.16 -0.23 -0.04 1.46 1.29 3mddA1 LYS 282 HD2 -0.03 -0.03 -0.09 -0.04 1.69 1.50 3mddA1 LYS 282 HD3 -0.03 -0.03 -0.24 -0.04 1.68 1.35 3mddA1 LYS 282 HE2 -0.03 -0.02 -0.13 -0.04 2.99 2.76 3mddA1 LYS 282 HE3 -0.04 0.07 -0.08 -0.04 2.99 2.89 3mddA1 THR 283 H 0.13 0.83 0.25 -0.55 8.28 8.93 3mddA1 THR 283 HA -0.07 0.08 0.72 -0.75 4.39 4.36 3mddA1 THR 283 HB -0.01 -0.03 0.11 -0.04 4.32 4.35 3mddA1 THR 283 HG23 0.05 0.01 -0.19 -0.04 1.22 1.06 3mddA1 PHE 284 H -0.38 0.18 0.15 -0.55 8.34 7.73 3mddA1 PHE 284 HA 0.02 0.05 0.34 -0.75 4.62 4.28 3mddA1 PHE 284 HB2 0.13 0.14 -0.07 -0.04 3.15 3.31 3mddA1 PHE 284 HB3 0.05 0.03 0.20 -0.04 3.06 3.29 3mddA1 PHE 284 HD2 -0.05 0.01 -0.10 -0.04 7.28 7.10 3mddA1 PHE 284 HE2 -0.05 0.02 0.01 -0.04 7.38 7.31 3mddA1 PHE 284 HZ -0.04 0.02 0.02 -0.04 7.32 7.27 3mddA1 GLY 285 H 0.03 0.03 -0.33 -0.55 8.43 7.61 3mddA1 GLY 285 HA2 0.01 -0.00 0.22 -0.51 4.01 3.73 3mddA1 GLY 285 HA3 0.05 0.09 0.39 -0.51 4.01 4.02 3mddA1 LYS 286 H 0.10 0.48 -0.38 -0.55 8.42 8.07 3mddA1 LYS 286 HA -0.05 0.17 0.91 -0.75 4.32 4.59 3mddA1 LYS 286 HB2 -0.43 0.04 -0.04 -0.04 1.87 1.39 3mddA1 LYS 286 HB3 -0.19 -0.05 0.10 -0.04 1.79 1.61 3mddA1 LYS 286 HG2 -0.01 0.06 -0.32 -0.04 1.46 1.15 3mddA1 LYS 286 HG3 0.07 0.13 -0.11 -0.04 1.46 1.51 3mddA1 LYS 286 HD2 -0.09 0.00 -0.01 -0.04 1.69 1.55 3mddA1 LYS 286 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3mddA1 LYS 286 HE2 0.10 0.01 -0.00 -0.04 2.99 3.05 3mddA1 LYS 286 HE3 -0.10 -0.02 -0.11 -0.04 2.99 2.72 3mddA1 LEU 287 H -0.09 0.12 0.12 -0.55 8.37 7.97 3mddA1 LEU 287 HA -0.07 0.30 0.61 -0.75 4.35 4.44 3mddA1 LEU 287 HB2 -0.08 -0.04 0.15 -0.04 1.64 1.63 3mddA1 LEU 287 HB3 -0.07 -0.08 0.02 -0.04 1.64 1.47 3mddA1 LEU 287 HG -0.06 0.03 -0.06 -0.04 1.64 1.51 3mddA1 LEU 287 HD13 -0.06 0.05 -0.22 -0.04 0.93 0.66 3mddA1 LEU 287 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 3mddA1 LEU 288 H -0.04 0.61 0.30 -0.55 8.37 8.69 3mddA1 LEU 288 HA 0.20 -0.02 0.48 -0.75 4.35 4.26 3mddA1 LEU 288 HB2 -0.00 0.14 0.31 -0.04 1.64 2.05 3mddA1 LEU 288 HB3 0.06 -0.03 0.09 -0.04 1.64 1.73 3mddA1 LEU 288 HG 0.13 -0.06 0.08 -0.04 1.64 1.75 3mddA1 LEU 288 HD13 0.11 -0.01 -0.14 -0.04 0.93 0.86 3mddA1 LEU 288 HD23 0.12 0.02 0.02 -0.04 0.89 1.02 3mddA1 ALA 289 H -0.03 0.61 -0.03 -0.55 8.40 8.41 3mddA1 ALA 289 HA 0.02 0.01 0.34 -0.75 4.34 3.96 3mddA1 ALA 289 HB3 -0.00 -0.00 -0.03 -0.04 1.41 1.33 3mddA1 GLU 290 H -0.14 0.51 -0.75 -0.55 8.60 7.67 3mddA1 GLU 290 HA -0.07 0.13 0.63 -0.75 4.29 4.22 3mddA1 GLU 290 HB2 -0.24 0.17 0.08 -0.04 2.09 2.06 3mddA1 GLU 290 HB3 -0.13 -0.04 0.11 -0.04 1.99 1.88 3mddA1 GLU 290 HG2 -0.06 0.04 -0.04 -0.04 2.34 2.24 3mddA1 GLU 290 HG3 -0.08 -0.05 -0.10 -0.04 2.34 2.07 3mddA1 HIS 291 H -0.11 0.46 -0.18 -0.55 8.41 8.04 3mddA1 HIS 291 HA -0.05 0.09 0.63 -0.75 4.63 4.54 3mddA1 HIS 291 HB2 -0.01 0.08 0.24 -0.04 3.26 3.54 3mddA1 HIS 291 HB3 -0.05 -0.11 0.11 -0.04 3.20 3.10 3mddA1 HIS 291 HD2 0.04 -0.02 0.07 -0.04 6.97 7.01 3mddA1 HIS 291 HE1 0.08 0.05 -0.02 -0.04 7.75 7.82 3mddA1 GLN 292 H -0.03 0.24 0.19 -0.55 8.47 8.32 3mddA1 GLN 292 HA -0.12 0.11 0.32 -0.75 4.36 3.92 3mddA1 GLN 292 HB2 -0.15 0.07 0.16 -0.04 2.15 2.19 3mddA1 GLN 292 HB3 -0.34 -0.00 0.03 -0.04 2.02 1.67 3mddA1 GLN 292 HG2 -1.09 -0.04 0.01 -0.04 2.40 1.24 3mddA1 GLN 292 HG3 -0.14 0.05 0.04 -0.04 2.39 2.30 3mddA1 GLN 292 HE21 -0.16 0.02 -0.01 -0.04 6.97 6.78 3mddA1 GLN 292 HE22 -0.44 -0.03 -0.04 -0.04 7.69 7.14 3mddA1 GLY 293 H -0.10 0.08 -0.26 -0.55 8.43 7.59 3mddA1 GLY 293 HA2 -0.15 0.07 0.34 -0.51 4.01 3.76 3mddA1 GLY 293 HA3 -0.07 0.06 0.24 -0.51 4.01 3.72 3mddA1 ILE 294 H 0.04 0.25 -0.24 -0.55 8.25 7.75 3mddA1 ILE 294 HA 0.06 0.04 0.60 -0.75 4.18 4.13 3mddA1 ILE 294 HB 0.09 0.34 0.22 -0.04 1.89 2.51 3mddA1 ILE 294 HG12 0.07 -0.13 0.03 -0.04 1.49 1.42 3mddA1 ILE 294 HG13 0.11 0.04 0.08 -0.04 1.21 1.40 3mddA1 ILE 294 HG23 0.07 -0.04 -0.18 -0.04 0.93 0.75 3mddA1 ILE 294 HD13 0.05 0.00 -0.03 -0.04 0.88 0.86 3mddA1 SER 295 H 0.05 0.59 -0.01 -0.55 8.46 8.55 3mddA1 SER 295 HA 0.09 0.02 0.40 -0.75 4.49 4.24 3mddA1 SER 295 HB2 0.12 -0.06 0.05 -0.04 3.95 4.02 3mddA1 SER 295 HB3 0.06 0.31 0.07 -0.04 3.93 4.32 3mddA1 PHE 296 H 0.23 0.50 -0.38 -0.55 8.34 8.14 3mddA1 PHE 296 HA 0.01 0.03 0.48 -0.75 4.62 4.38 3mddA1 PHE 296 HB2 0.01 0.17 0.10 -0.04 3.15 3.39 3mddA1 PHE 296 HB3 0.01 -0.04 -0.03 -0.04 3.06 2.96 3mddA1 PHE 296 HD2 0.01 -0.04 -0.08 -0.04 7.28 7.12 3mddA1 PHE 296 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 3mddA1 PHE 296 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 3mddA1 LEU 297 H 0.15 0.33 -0.19 -0.55 8.37 8.12 3mddA1 LEU 297 HA 0.08 0.01 0.48 -0.75 4.35 4.17 3mddA1 LEU 297 HB2 0.07 0.02 0.16 -0.04 1.64 1.85 3mddA1 LEU 297 HB3 0.08 0.20 0.30 -0.04 1.64 2.18 3mddA1 LEU 297 HG 0.06 0.01 -0.19 -0.04 1.64 1.49 3mddA1 LEU 297 HD13 0.04 -0.03 0.01 -0.04 0.93 0.91 3mddA1 LEU 297 HD23 0.05 0.01 0.02 -0.04 0.89 0.92 3mddA1 LEU 298 H 0.09 0.60 -0.06 -0.55 8.37 8.45 3mddA1 LEU 298 HA 0.05 0.02 0.41 -0.75 4.35 4.08 3mddA1 LEU 298 HB2 0.07 0.15 0.13 -0.04 1.64 1.95 3mddA1 LEU 298 HB3 0.05 0.02 -0.05 -0.04 1.64 1.63 3mddA1 LEU 298 HG 0.06 -0.02 -0.03 -0.04 1.64 1.60 3mddA1 LEU 298 HD13 0.07 0.01 -0.10 -0.04 0.93 0.86 3mddA1 LEU 298 HD23 0.05 0.01 -0.08 -0.04 0.89 0.84 3mddA1 ALA 299 H 0.06 0.42 -0.31 -0.55 8.40 8.03 3mddA1 ALA 299 HA 0.01 0.02 0.46 -0.75 4.34 4.08 3mddA1 ALA 299 HB3 -0.02 0.05 0.11 -0.04 1.41 1.51 3mddA1 ASP 300 H 0.02 0.53 -0.17 -0.55 8.40 8.24 3mddA1 ASP 300 HA -0.00 -0.01 0.44 -0.75 4.63 4.31 3mddA1 ASP 300 HB2 0.03 0.15 0.19 -0.04 2.71 3.04 3mddA1 ASP 300 HB3 0.02 -0.05 0.04 -0.04 2.70 2.67 3mddA1 MET 301 H 0.03 0.47 -0.28 -0.55 8.47 8.14 3mddA1 MET 301 HA 0.02 -0.01 0.39 -0.75 4.52 4.16 3mddA1 MET 301 HB2 0.04 0.14 0.21 -0.04 2.15 2.50 3mddA1 MET 301 HB3 0.03 -0.05 -0.01 -0.04 2.03 1.97 3mddA1 MET 301 HG2 0.02 -0.08 0.00 -0.04 2.63 2.53 3mddA1 MET 301 HG3 0.03 0.13 0.03 -0.04 2.56 2.70 3mddA1 MET 301 HE3 0.05 -0.01 -0.09 -0.04 2.10 2.01 3mddA1 ALA 302 H 0.02 0.57 -0.14 -0.55 8.40 8.30 3mddA1 ALA 302 HA 0.02 -0.01 0.41 -0.75 4.34 4.01 3mddA1 ALA 302 HB3 0.01 0.03 0.10 -0.04 1.41 1.52 3mddA1 MET 303 H 0.01 0.56 -0.19 -0.55 8.47 8.30 3mddA1 MET 303 HA -0.00 -0.01 0.41 -0.75 4.52 4.16 3mddA1 MET 303 HB2 -0.01 0.16 0.17 -0.04 2.15 2.43 3mddA1 MET 303 HB3 0.02 0.12 0.17 -0.04 2.03 2.30 3mddA1 MET 303 HG2 0.01 -0.04 -0.07 -0.04 2.63 2.49 3mddA1 MET 303 HG3 -0.02 -0.03 0.04 -0.04 2.56 2.51 3mddA1 MET 303 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 3mddA1 LYS 304 H 0.04 0.52 -0.16 -0.55 8.42 8.27 3mddA1 LYS 304 HA 0.19 -0.02 0.37 -0.75 4.32 4.11 3mddA1 LYS 304 HB2 0.01 0.17 0.12 -0.04 1.87 2.12 3mddA1 LYS 304 HB3 -0.03 -0.09 0.04 -0.04 1.79 1.67 3mddA1 LYS 304 HG2 0.11 -0.08 0.03 -0.04 1.46 1.48 3mddA1 LYS 304 HG3 0.04 0.39 0.14 -0.04 1.46 1.99 3mddA1 LYS 304 HD2 -0.02 0.01 0.01 -0.04 1.69 1.64 3mddA1 LYS 304 HD3 -0.04 -0.07 0.00 -0.04 1.68 1.54 3mddA1 LYS 304 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.91 3mddA1 LYS 304 HE3 0.02 0.06 -0.14 -0.04 2.99 2.89 3mddA1 VAL 305 H 0.03 0.44 -0.20 -0.55 8.24 7.97 3mddA1 VAL 305 HA 0.04 0.01 0.43 -0.75 4.13 3.85 3mddA1 VAL 305 HB 0.03 0.11 0.14 -0.04 2.12 2.36 3mddA1 VAL 305 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.85 3mddA1 VAL 305 HG23 0.03 0.04 -0.08 -0.04 0.95 0.90 3mddA1 GLU 306 H 0.03 0.53 -0.09 -0.55 8.60 8.52 3mddA1 GLU 306 HA -0.00 0.00 0.38 -0.75 4.29 3.91 3mddA1 GLU 306 HB2 -0.01 0.18 0.14 -0.04 2.09 2.37 3mddA1 GLU 306 HB3 -0.04 -0.06 0.01 -0.04 1.99 1.86 3mddA1 GLU 306 HG2 -0.00 0.22 0.09 -0.04 2.34 2.61 3mddA1 GLU 306 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.25 3mddA1 LEU 307 H 0.06 0.48 -0.19 -0.55 8.37 8.18 3mddA1 LEU 307 HA -0.03 0.01 0.49 -0.75 4.35 4.07 3mddA1 LEU 307 HB2 0.13 0.15 0.17 -0.04 1.64 2.05 3mddA1 LEU 307 HB3 -0.08 -0.02 -0.01 -0.04 1.64 1.48 3mddA1 LEU 307 HG -0.14 -0.04 0.01 -0.04 1.64 1.43 3mddA1 LEU 307 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.82 3mddA1 LEU 307 HD23 0.01 0.03 -0.10 -0.04 0.89 0.79 3mddA1 ALA 308 H 0.22 0.61 -0.11 -0.55 8.40 8.57 3mddA1 ALA 308 HA 0.32 -0.02 0.38 -0.75 4.34 4.26 3mddA1 ALA 308 HB3 0.11 0.03 0.08 -0.04 1.41 1.59 3mddA1 ARG 309 H 0.03 0.55 -0.18 -0.55 8.46 8.31 3mddA1 ARG 309 HA -0.26 -0.01 0.43 -0.75 4.34 3.75 3mddA1 ARG 309 HB2 0.02 0.03 0.07 -0.04 1.90 1.99 3mddA1 ARG 309 HB3 -0.05 0.12 0.14 -0.04 1.80 1.96 3mddA1 ARG 309 HG2 -0.19 -0.01 -0.21 -0.04 1.67 1.22 3mddA1 ARG 309 HG3 -0.18 -0.05 0.00 -0.04 1.67 1.40 3mddA1 ARG 309 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 3mddA1 ARG 309 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.11 3mddA1 LEU 310 H -0.07 0.50 -0.19 -0.55 8.37 8.06 3mddA1 LEU 310 HA -0.07 -0.01 0.45 -0.75 4.35 3.97 3mddA1 LEU 310 HB2 -0.05 0.23 0.27 -0.04 1.64 2.05 3mddA1 LEU 310 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 3mddA1 LEU 310 HG -0.01 -0.06 0.04 -0.04 1.64 1.56 3mddA1 LEU 310 HD13 -0.11 0.03 0.03 -0.04 0.93 0.84 3mddA1 LEU 310 HD23 -0.10 0.01 -0.03 -0.04 0.89 0.73 3mddA1 SER 311 H -0.02 0.52 -0.15 -0.55 8.46 8.27 3mddA1 SER 311 HA 0.03 0.00 0.37 -0.75 4.49 4.14 3mddA1 SER 311 HB2 0.07 -0.06 -0.00 -0.04 3.95 3.92 3mddA1 SER 311 HB3 0.02 0.09 0.09 -0.04 3.93 4.08 3mddA1 TYR 312 H -0.02 0.47 -0.18 -0.55 8.29 8.01 3mddA1 TYR 312 HA 0.06 0.05 0.60 -0.75 4.56 4.52 3mddA1 TYR 312 HB2 0.04 0.00 0.13 -0.04 3.06 3.20 3mddA1 TYR 312 HB3 0.05 0.04 0.06 -0.04 2.98 3.08 3mddA1 TYR 312 HD2 0.04 -0.01 -0.30 -0.04 7.15 6.84 3mddA1 TYR 312 HE2 0.04 -0.03 -0.07 -0.04 6.85 6.75 3mddA1 GLN 313 H -0.31 0.45 -0.19 -0.55 8.47 7.88 3mddA1 GLN 313 HA 0.11 -0.02 0.42 -0.75 4.36 4.12 3mddA1 GLN 313 HB2 -0.09 0.21 0.22 -0.04 2.15 2.45 3mddA1 GLN 313 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.95 3mddA1 GLN 313 HG2 -0.05 -0.10 0.02 -0.04 2.40 2.23 3mddA1 GLN 313 HG3 -0.72 0.16 0.10 -0.04 2.39 1.89 3mddA1 GLN 313 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.85 3mddA1 GLN 313 HE22 -0.02 -0.04 -0.05 -0.04 7.69 7.53 3mddA1 ARG 314 H 0.01 0.55 -0.12 -0.55 8.46 8.34 3mddA1 ARG 314 HA 0.01 0.04 0.40 -0.75 4.34 4.04 3mddA1 ARG 314 HB2 -0.04 0.05 0.08 -0.04 1.90 1.96 3mddA1 ARG 314 HB3 -0.02 0.13 0.12 -0.04 1.80 1.99 3mddA1 ARG 314 HG2 -0.31 -0.00 -0.03 -0.04 1.67 1.28 3mddA1 ARG 314 HG3 -0.59 -0.04 -0.22 -0.04 1.67 0.78 3mddA1 ARG 314 HD2 -0.13 -0.03 0.06 -0.04 3.22 3.09 3mddA1 ARG 314 HD3 -0.12 0.01 0.00 -0.04 3.22 3.08 3mddA1 ALA 315 H 0.10 0.41 -0.24 -0.55 8.40 8.13 3mddA1 ALA 315 HA 0.15 -0.01 0.43 -0.75 4.34 4.16 3mddA1 ALA 315 HB3 0.15 0.04 -0.04 -0.04 1.41 1.53 3mddA1 ALA 316 H 0.16 0.53 -0.23 -0.55 8.40 8.32 3mddA1 ALA 316 HA 0.08 0.05 0.51 -0.75 4.34 4.23 3mddA1 ALA 316 HB3 0.16 -0.00 -0.01 -0.04 1.41 1.52 3mddA1 TRP 317 H 0.27 0.67 -0.03 -0.55 7.97 8.33 3mddA1 TRP 317 HA -0.02 -0.05 0.41 -0.75 4.62 4.21 3mddA1 TRP 317 HB2 -0.06 0.01 0.13 -0.04 3.23 3.27 3mddA1 TRP 317 HB3 -0.08 0.11 0.15 -0.04 3.23 3.37 3mddA1 TRP 317 HD1 -0.06 -0.06 0.03 -0.04 7.22 7.09 3mddA1 TRP 317 HE1 -0.08 0.02 -0.01 -0.04 10.20 10.08 3mddA1 TRP 317 HE3 -0.14 0.07 -0.07 -0.04 7.59 7.42 3mddA1 TRP 317 HZ2 -0.11 0.03 -0.02 -0.04 7.44 7.29 3mddA1 TRP 317 HZ3 -0.12 -0.02 -0.04 -0.04 7.13 6.91 3mddA1 TRP 317 HH2 -0.12 0.00 -0.03 -0.04 7.19 7.00 3mddA1 GLU 318 H 0.14 0.34 -0.37 -0.55 8.60 8.16 3mddA1 GLU 318 HA -0.41 0.06 0.35 -0.75 4.29 3.53 3mddA1 GLU 318 HB2 0.08 0.17 0.15 -0.04 2.09 2.46 3mddA1 GLU 318 HB3 0.07 0.12 0.12 -0.04 1.99 2.25 3mddA1 GLU 318 HG2 0.27 -0.12 -0.00 -0.04 2.34 2.45 3mddA1 GLU 318 HG3 0.05 0.08 -0.34 -0.04 2.34 2.09 3mddA1 ILE 319 H -0.02 0.37 -0.06 -0.55 8.25 7.99 3mddA1 ILE 319 HA -0.05 0.22 0.59 -0.75 4.18 4.19 3mddA1 ILE 319 HB 0.01 0.00 0.16 -0.04 1.89 2.02 3mddA1 ILE 319 HG12 -0.01 -0.01 -0.15 -0.04 1.49 1.28 3mddA1 ILE 319 HG13 -0.02 -0.02 -0.11 -0.04 1.21 1.03 3mddA1 ILE 319 HG23 0.00 0.03 0.15 -0.04 0.93 1.07 3mddA1 ILE 319 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.76 3mddA1 ASP 320 H -0.09 0.54 -0.10 -0.55 8.40 8.21 3mddA1 ASP 320 HA -0.05 0.00 0.45 -0.75 4.63 4.28 3mddA1 ASP 320 HB2 -0.08 0.16 0.18 -0.04 2.71 2.93 3mddA1 ASP 320 HB3 -0.06 0.01 0.08 -0.04 2.70 2.69 3mddA1 SER 321 H -0.37 0.24 -0.65 -0.55 8.46 7.14 3mddA1 SER 321 HA -0.32 0.05 0.57 -0.75 4.49 4.03 3mddA1 SER 321 HB2 -0.73 0.12 0.16 -0.04 3.95 3.47 3mddA1 SER 321 HB3 -0.52 -0.07 0.13 -0.04 3.93 3.42 3mddA1 GLY 322 H -0.15 0.41 -0.58 -0.55 8.43 7.56 3mddA1 GLY 322 HA2 -0.06 0.07 0.29 -0.51 4.01 3.79 3mddA1 GLY 322 HA3 -0.08 0.01 0.43 -0.51 4.01 3.86 3mddA1 ARG 323 H -0.10 0.40 0.11 -0.55 8.46 8.31 3mddA1 ARG 323 HA -0.03 0.12 0.88 -0.75 4.34 4.55 3mddA1 ARG 323 HB2 -0.06 0.02 -0.09 -0.04 1.90 1.73 3mddA1 ARG 323 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.73 3mddA1 ARG 323 HG2 -0.06 0.06 -0.19 -0.04 1.67 1.44 3mddA1 ARG 323 HG3 -0.13 0.11 -0.41 -0.04 1.67 1.19 3mddA1 ARG 323 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.09 3mddA1 ARG 323 HD3 -0.06 0.00 -0.05 -0.04 3.22 3.07 3mddA1 ARG 324 H 0.01 0.15 0.13 -0.55 8.46 8.19 3mddA1 ARG 324 HA 0.03 0.03 0.48 -0.75 4.34 4.12 3mddA1 ARG 324 HB2 0.02 0.09 0.16 -0.04 1.90 2.12 3mddA1 ARG 324 HB3 0.03 0.03 0.16 -0.04 1.80 1.98 3mddA1 ARG 324 HG2 0.05 -0.20 -0.01 -0.04 1.67 1.47 3mddA1 ARG 324 HG3 0.04 0.01 0.11 -0.04 1.67 1.78 3mddA1 ARG 324 HD2 0.04 0.00 0.01 -0.04 3.22 3.23 3mddA1 ARG 324 HD3 0.02 0.07 0.04 -0.04 3.22 3.31 3mddA1 ASN 325 H 0.06 0.16 0.23 -0.55 8.53 8.43 3mddA1 ASN 325 HA 0.21 0.17 0.76 -0.75 4.76 5.15 3mddA1 ASN 325 HB2 0.18 -0.05 0.26 -0.04 2.88 3.23 3mddA1 ASN 325 HB3 0.08 0.14 -0.03 -0.04 2.79 2.94 3mddA1 ASN 325 HD21 0.05 0.35 0.16 -0.04 7.03 7.55 3mddA1 ASN 325 HD22 0.08 0.81 0.25 -0.04 7.74 8.84 3mddA1 THR 326 H 0.09 0.14 -0.09 -0.55 8.28 7.87 3mddA1 THR 326 HA 0.08 0.07 0.33 -0.75 4.39 4.12 3mddA1 THR 326 HB 0.09 0.02 0.05 -0.04 4.32 4.44 3mddA1 THR 326 HG23 0.08 0.03 -0.09 -0.04 1.22 1.20 3mddA1 TYR 327 H 0.16 0.14 -0.20 -0.55 8.29 7.84 3mddA1 TYR 327 HA -0.03 0.08 0.37 -0.75 4.56 4.22 3mddA1 TYR 327 HB2 -0.08 0.04 0.03 -0.04 3.06 3.01 3mddA1 TYR 327 HB3 -0.23 -0.01 0.04 -0.04 2.98 2.74 3mddA1 TYR 327 HD2 -0.59 -0.03 -0.06 -0.04 7.15 6.43 3mddA1 TYR 327 HE2 -0.16 0.02 -0.05 -0.04 6.85 6.61 3mddA1 TYR 328 H 0.10 0.14 -0.14 -0.55 8.29 7.85 3mddA1 TYR 328 HA -0.17 0.08 0.47 -0.75 4.56 4.19 3mddA1 TYR 328 HB2 0.10 0.07 0.11 -0.04 3.06 3.30 3mddA1 TYR 328 HB3 0.06 0.00 -0.04 -0.04 2.98 2.97 3mddA1 TYR 328 HD2 0.10 0.00 0.01 -0.04 7.15 7.22 3mddA1 TYR 328 HE2 0.19 0.03 -0.03 -0.04 6.85 7.00 3mddA1 ALA 329 H 0.14 0.76 -0.01 -0.55 8.40 8.75 3mddA1 ALA 329 HA 0.10 0.01 0.45 -0.75 4.34 4.14 3mddA1 ALA 329 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 3mddA1 SER 330 H 0.02 0.60 -0.13 -0.55 8.46 8.40 3mddA1 SER 330 HA -0.02 0.03 0.42 -0.75 4.49 4.17 3mddA1 SER 330 HB2 0.01 -0.01 0.10 -0.04 3.95 4.00 3mddA1 SER 330 HB3 -0.02 0.14 0.11 -0.04 3.93 4.12 3mddA1 ILE 331 H -0.07 0.31 -0.36 -0.55 8.25 7.59 3mddA1 ILE 331 HA -0.04 0.04 0.49 -0.75 4.18 3.92 3mddA1 ILE 331 HB -0.09 0.15 0.17 -0.04 1.89 2.07 3mddA1 ILE 331 HG12 -0.20 -0.06 0.02 -0.04 1.49 1.21 3mddA1 ILE 331 HG13 -0.38 0.22 0.10 -0.04 1.21 1.11 3mddA1 ILE 331 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.70 3mddA1 ILE 331 HD13 -0.63 -0.03 -0.04 -0.04 0.88 0.14 3mddA1 ALA 332 H 0.05 0.44 -0.18 -0.55 8.40 8.16 3mddA1 ALA 332 HA 0.13 0.00 0.46 -0.75 4.34 4.18 3mddA1 ALA 332 HB3 0.13 0.07 -0.05 -0.04 1.41 1.52 3mddA1 LYS 333 H 0.04 0.60 -0.01 -0.55 8.42 8.50 3mddA1 LYS 333 HA 0.03 -0.02 0.34 -0.75 4.32 3.92 3mddA1 LYS 333 HB2 -0.01 0.05 0.11 -0.04 1.87 1.98 3mddA1 LYS 333 HB3 -0.02 0.04 0.06 -0.04 1.79 1.82 3mddA1 LYS 333 HG2 -0.02 -0.10 -0.00 -0.04 1.46 1.29 3mddA1 LYS 333 HG3 -0.10 0.04 0.04 -0.04 1.46 1.40 3mddA1 LYS 333 HD2 -0.04 -0.02 -0.20 -0.04 1.69 1.39 3mddA1 LYS 333 HD3 0.02 -0.12 -0.08 -0.04 1.68 1.45 3mddA1 LYS 333 HE2 -0.19 -0.20 -0.01 -0.04 2.99 2.55 3mddA1 LYS 333 HE3 -0.20 0.37 0.01 -0.04 2.99 3.14 3mddA1 ALA 334 H 0.02 0.39 -0.32 -0.55 8.40 7.95 3mddA1 ALA 334 HA 0.01 0.04 0.39 -0.75 4.34 4.03 3mddA1 ALA 334 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 3mddA1 TYR 335 H 0.15 0.63 -0.11 -0.55 8.29 8.41 3mddA1 TYR 335 HA -0.00 -0.01 0.49 -0.75 4.56 4.29 3mddA1 TYR 335 HB2 -0.01 0.04 0.14 -0.04 3.06 3.20 3mddA1 TYR 335 HB3 0.01 0.04 0.17 -0.04 2.98 3.16 3mddA1 TYR 335 HD2 0.00 0.00 -0.06 -0.04 7.15 7.05 3mddA1 TYR 335 HE2 -0.01 0.01 0.00 -0.04 6.85 6.82 3mddA1 ALA 336 H 0.08 0.89 0.04 -0.55 8.40 8.87 3mddA1 ALA 336 HA -0.11 -0.05 0.38 -0.75 4.34 3.80 3mddA1 ALA 336 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 3mddA1 ALA 337 H -0.03 0.63 -0.23 -0.55 8.40 8.22 3mddA1 ALA 337 HA -0.04 -0.04 0.38 -0.75 4.34 3.89 3mddA1 ALA 337 HB3 0.05 0.03 -0.08 -0.04 1.41 1.37 3mddA1 ASP 338 H -0.10 0.47 -0.20 -0.55 8.40 8.03 3mddA1 ASP 338 HA -0.05 0.03 0.54 -0.75 4.63 4.40 3mddA1 ASP 338 HB2 -0.13 0.14 0.20 -0.04 2.71 2.88 3mddA1 ASP 338 HB3 -0.07 -0.08 0.04 -0.04 2.70 2.55 3mddA1 ILE 339 H -0.31 0.60 -0.03 -0.55 8.25 7.96 3mddA1 ILE 339 HA -0.14 0.03 0.43 -0.75 4.18 3.74 3mddA1 ILE 339 HB -0.17 -0.07 0.10 -0.04 1.89 1.71 3mddA1 ILE 339 HG12 -0.56 -0.01 -0.03 -0.04 1.49 0.85 3mddA1 ILE 339 HG13 -0.31 0.19 0.17 -0.04 1.21 1.22 3mddA1 ILE 339 HG23 -0.64 0.03 0.03 -0.04 0.93 0.31 3mddA1 ILE 339 HD13 -0.09 -0.04 -0.24 -0.04 0.88 0.47 3mddA1 ALA 340 H -0.13 0.48 -0.29 -0.55 8.40 7.92 3mddA1 ALA 340 HA -0.08 -0.02 0.33 -0.75 4.34 3.81 3mddA1 ALA 340 HB3 -0.15 0.05 0.13 -0.04 1.41 1.40 3mddA1 ASN 341 H -0.05 0.33 -0.41 -0.55 8.53 7.85 3mddA1 ASN 341 HA -0.01 0.03 0.47 -0.75 4.76 4.49 3mddA1 ASN 341 HB2 -0.02 0.19 0.17 -0.04 2.88 3.18 3mddA1 ASN 341 HB3 -0.01 -0.06 -0.02 -0.04 2.79 2.67 3mddA1 ASN 341 HD21 0.07 0.08 -0.10 -0.04 7.03 7.03 3mddA1 ASN 341 HD22 0.02 0.61 0.15 -0.04 7.74 8.47 3mddA1 GLN 342 H -0.05 0.37 -0.14 -0.55 8.47 8.10 3mddA1 GLN 342 HA -0.01 0.05 0.50 -0.75 4.36 4.14 3mddA1 GLN 342 HB2 -0.05 0.04 0.12 -0.04 2.15 2.23 3mddA1 GLN 342 HB3 -0.02 -0.04 0.02 -0.04 2.02 1.95 3mddA1 GLN 342 HG2 -0.02 -0.05 0.01 -0.04 2.40 2.30 3mddA1 GLN 342 HG3 -0.04 0.28 0.10 -0.04 2.39 2.68 3mddA1 GLN 342 HE21 -0.01 -0.03 -0.06 -0.04 6.97 6.83 3mddA1 GLN 342 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.59 3mddA1 LEU 343 H -0.04 0.66 -0.07 -0.55 8.37 8.38 3mddA1 LEU 343 HA 0.00 0.02 0.47 -0.75 4.35 4.09 3mddA1 LEU 343 HB2 -0.03 0.24 0.19 -0.04 1.64 2.00 3mddA1 LEU 343 HB3 -0.01 0.00 0.01 -0.04 1.64 1.60 3mddA1 LEU 343 HG 0.01 -0.08 0.05 -0.04 1.64 1.57 3mddA1 LEU 343 HD13 -0.02 0.01 0.04 -0.04 0.93 0.91 3mddA1 LEU 343 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3mddA1 ALA 344 H -0.02 0.45 -0.27 -0.55 8.40 8.01 3mddA1 ALA 344 HA -0.03 0.01 0.36 -0.75 4.34 3.93 3mddA1 ALA 344 HB3 -0.02 0.05 -0.03 -0.04 1.41 1.36 3mddA1 THR 345 H -0.01 0.43 -0.24 -0.55 8.28 7.92 3mddA1 THR 345 HA -0.00 0.05 0.47 -0.75 4.39 4.16 3mddA1 THR 345 HB 0.00 0.05 0.10 -0.04 4.32 4.43 3mddA1 THR 345 HG23 0.00 0.05 0.07 -0.04 1.22 1.30 3mddA1 ASP 346 H 0.01 0.41 -0.29 -0.55 8.40 7.98 3mddA1 ASP 346 HA 0.02 0.03 0.49 -0.75 4.63 4.42 3mddA1 ASP 346 HB2 0.02 0.10 0.14 -0.04 2.71 2.93 3mddA1 ASP 346 HB3 0.03 -0.06 0.01 -0.04 2.70 2.64 3mddA1 ALA 347 H 0.01 0.45 -0.37 -0.55 8.40 7.95 3mddA1 ALA 347 HA 0.10 0.02 0.49 -0.75 4.34 4.20 3mddA1 ALA 347 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 3mddA1 VAL 348 H -0.01 0.45 -0.15 -0.55 8.24 7.97 3mddA1 VAL 348 HA -0.09 -0.02 0.38 -0.75 4.13 3.65 3mddA1 VAL 348 HB 0.00 0.13 0.07 -0.04 2.12 2.28 3mddA1 VAL 348 HG13 0.04 -0.01 -0.30 -0.04 0.97 0.66 3mddA1 VAL 348 HG23 -0.07 0.05 -0.11 -0.04 0.95 0.78 3mddA1 GLN 349 H 0.03 0.26 -0.54 -0.55 8.47 7.68 3mddA1 GLN 349 HA 0.02 0.02 0.37 -0.75 4.36 4.02 3mddA1 GLN 349 HB2 0.02 0.14 0.13 -0.04 2.15 2.40 3mddA1 GLN 349 HB3 0.04 0.17 0.12 -0.04 2.02 2.31 3mddA1 GLN 349 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.35 3mddA1 GLN 349 HG3 0.03 -0.02 -0.14 -0.04 2.39 2.21 3mddA1 GLN 349 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.90 3mddA1 GLN 349 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 3mddA1 VAL 350 H 0.08 0.45 -0.11 -0.55 8.24 8.11 3mddA1 VAL 350 HA 0.07 0.03 0.49 -0.75 4.13 3.97 3mddA1 VAL 350 HB 0.09 -0.06 0.12 -0.04 2.12 2.23 3mddA1 VAL 350 HG13 0.08 0.06 0.10 -0.04 0.97 1.17 3mddA1 VAL 350 HG23 0.11 0.03 -0.03 -0.04 0.95 1.02 3mddA1 PHE 351 H 0.16 0.33 -0.43 -0.55 8.34 7.85 3mddA1 PHE 351 HA -0.95 0.06 0.43 -0.75 4.62 3.40 3mddA1 PHE 351 HB2 -0.25 0.16 0.11 -0.04 3.15 3.13 3mddA1 PHE 351 HB3 -0.47 -0.18 -0.05 -0.04 3.06 2.32 3mddA1 PHE 351 HD2 -0.46 0.10 -0.03 -0.04 7.28 6.85 3mddA1 PHE 351 HE2 0.14 -0.01 -0.21 -0.04 7.38 7.27 3mddA1 PHE 351 HZ 0.09 0.02 0.01 -0.04 7.32 7.40 3mddA1 GLY 352 H 0.02 0.35 -0.60 -0.55 8.43 7.66 3mddA1 GLY 352 HA2 0.01 0.13 0.30 -0.51 4.01 3.94 3mddA1 GLY 352 HA3 0.01 -0.03 0.37 -0.51 4.01 3.85 3mddA1 GLY 353 H -0.00 0.15 0.22 -0.55 8.43 8.25 3mddA1 GLY 353 HA2 0.01 0.06 0.39 -0.51 4.01 3.96 3mddA1 GLY 353 HA3 0.00 0.05 0.36 -0.51 4.01 3.91 3mddA1 ASN 354 H -0.09 0.28 -0.12 -0.55 8.53 8.05 3mddA1 ASN 354 HA -0.17 0.01 0.45 -0.75 4.76 4.29 3mddA1 ASN 354 HB2 -0.43 0.28 0.12 -0.04 2.88 2.81 3mddA1 ASN 354 HB3 -1.77 -0.02 0.03 -0.04 2.79 0.99 3mddA1 ASN 354 HD21 0.10 -0.02 0.04 -0.04 7.03 7.10 3mddA1 ASN 354 HD22 0.00 0.06 0.06 -0.04 7.74 7.81 3mddA1 GLY 355 H -0.08 0.46 -0.65 -0.55 8.43 7.62 3mddA1 GLY 355 HA2 -0.26 -0.07 0.40 -0.51 4.01 3.57 3mddA1 GLY 355 HA3 -0.05 0.30 0.27 -0.51 4.01 4.02 3mddA1 PHE 356 H 0.13 0.32 -0.29 -0.55 8.34 7.94 3mddA1 PHE 356 HA -0.05 0.06 0.52 -0.75 4.62 4.40 3mddA1 PHE 356 HB2 -0.03 -0.01 0.03 -0.04 3.15 3.10 3mddA1 PHE 356 HB3 -0.03 0.12 0.05 -0.04 3.06 3.16 3mddA1 PHE 356 HD2 -0.02 0.01 -0.02 -0.04 7.28 7.21 3mddA1 PHE 356 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.32 3mddA1 PHE 356 HZ -0.01 -0.01 0.01 -0.04 7.32 7.27 3mddA1 ASN 357 H 0.03 0.28 -0.60 -0.55 8.53 7.70 3mddA1 ASN 357 HA -0.04 0.10 0.84 -0.75 4.76 4.91 3mddA1 ASN 357 HB2 0.10 0.06 0.05 -0.04 2.88 3.04 3mddA1 ASN 357 HB3 0.16 0.15 0.17 -0.04 2.79 3.23 3mddA1 ASN 357 HD21 0.04 0.03 0.04 -0.04 7.03 7.10 3mddA1 ASN 357 HD22 0.05 0.07 0.06 -0.04 7.74 7.88 3mddA1 THR 358 H -0.03 0.17 0.20 -0.55 8.28 8.07 3mddA1 THR 358 HA -0.06 0.08 0.30 -0.75 4.39 3.95 3mddA1 THR 358 HB -0.05 -0.03 0.20 -0.04 4.32 4.39 3mddA1 THR 358 HG23 -0.03 0.00 -0.08 -0.04 1.22 1.07 3mddA1 GLU 359 H 0.09 0.01 -0.50 -0.55 8.60 7.65 3mddA1 GLU 359 HA -0.07 0.15 0.53 -0.75 4.29 4.14 3mddA1 GLU 359 HB2 0.02 -0.01 0.01 -0.04 2.09 2.07 3mddA1 GLU 359 HB3 -0.19 0.01 0.12 -0.04 1.99 1.90 3mddA1 GLU 359 HG2 0.00 -0.08 -0.06 -0.04 2.34 2.16 3mddA1 GLU 359 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 3mddA1 TYR 360 H 0.13 0.42 -0.13 -0.55 8.29 8.16 3mddA1 TYR 360 HA -0.03 0.16 0.77 -0.75 4.56 4.71 3mddA1 TYR 360 HB2 -0.15 0.27 0.16 -0.04 3.06 3.29 3mddA1 TYR 360 HB3 -0.33 -0.10 0.08 -0.04 2.98 2.59 3mddA1 TYR 360 HD2 0.24 -0.03 -0.01 -0.04 7.15 7.30 3mddA1 TYR 360 HE2 0.18 -0.03 -0.01 -0.04 6.85 6.95 3mddA1 PRO 361 HA -0.09 0.14 0.55 -0.51 4.44 4.54 3mddA1 PRO 361 HB2 -0.08 0.04 0.07 -0.04 2.28 2.26 3mddA1 PRO 361 HB3 -0.05 0.07 0.11 -0.04 2.02 2.10 3mddA1 PRO 361 HG2 -0.08 0.02 0.03 -0.04 2.03 1.95 3mddA1 PRO 361 HG3 0.03 0.08 0.08 -0.04 2.03 2.17 3mddA1 PRO 361 HD2 0.02 0.09 0.22 -0.04 3.68 3.96 3mddA1 PRO 361 HD3 -0.01 0.22 0.21 -0.04 3.65 4.03 3mddA1 VAL 362 H -0.35 0.16 -0.23 -0.55 8.24 7.28 3mddA1 VAL 362 HA -0.17 0.11 0.65 -0.75 4.13 3.96 3mddA1 VAL 362 HB -0.24 0.00 -0.08 -0.04 2.12 1.76 3mddA1 VAL 362 HG13 -0.40 0.02 -0.10 -0.04 0.97 0.45 3mddA1 VAL 362 HG23 -0.67 0.06 0.00 -0.04 0.95 0.30 3mddA1 GLU 363 H -0.15 0.33 -0.03 -0.55 8.60 8.20 3mddA1 GLU 363 HA -0.08 0.05 0.28 -0.75 4.29 3.79 3mddA1 GLU 363 HB2 -0.13 -0.04 0.00 -0.04 2.09 1.89 3mddA1 GLU 363 HB3 -0.11 0.26 0.08 -0.04 1.99 2.17 3mddA1 GLU 363 HG2 -0.12 0.03 -0.42 -0.04 2.34 1.79 3mddA1 GLU 363 HG3 -0.10 -0.01 -0.03 -0.04 2.34 2.16 3mddA1 LYS 364 H -0.09 0.20 -0.41 -0.55 8.42 7.56 3mddA1 LYS 364 HA -0.06 0.08 0.38 -0.75 4.32 3.97 3mddA1 LYS 364 HB2 -0.06 0.08 0.08 -0.04 1.87 1.92 3mddA1 LYS 364 HB3 -0.07 0.17 0.06 -0.04 1.79 1.91 3mddA1 LYS 364 HG2 -0.05 -0.07 -0.26 -0.04 1.46 1.04 3mddA1 LYS 364 HG3 -0.04 -0.06 0.07 -0.04 1.46 1.39 3mddA1 LYS 364 HD2 -0.03 0.04 0.02 -0.04 1.69 1.68 3mddA1 LYS 364 HD3 -0.05 0.12 0.00 -0.04 1.68 1.72 3mddA1 LYS 364 HE2 -0.04 0.06 0.03 -0.04 2.99 3.00 3mddA1 LYS 364 HE3 -0.03 -0.19 0.04 -0.04 2.99 2.77 3mddA1 LEU 365 H -0.08 0.28 -0.23 -0.55 8.37 7.79 3mddA1 LEU 365 HA -0.04 -0.06 0.47 -0.75 4.35 3.96 3mddA1 LEU 365 HB2 -0.09 0.18 0.29 -0.04 1.64 1.98 3mddA1 LEU 365 HB3 -0.06 -0.03 0.05 -0.04 1.64 1.56 3mddA1 LEU 365 HG -0.07 -0.03 0.08 -0.04 1.64 1.58 3mddA1 LEU 365 HD13 -0.09 0.06 0.07 -0.04 0.93 0.93 3mddA1 LEU 365 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.68 3mddA1 MET 366 H -0.06 0.45 -0.30 -0.55 8.47 8.02 3mddA1 MET 366 HA -0.02 -0.02 0.37 -0.75 4.52 4.10 3mddA1 MET 366 HB2 -0.03 0.04 -0.04 -0.04 2.15 2.07 3mddA1 MET 366 HB3 -0.04 0.18 0.08 -0.04 2.03 2.21 3mddA1 MET 366 HG2 -0.01 -0.00 -0.10 -0.04 2.63 2.47 3mddA1 MET 366 HG3 -0.01 -0.05 0.00 -0.04 2.56 2.46 3mddA1 MET 366 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 3mddA1 ARG 367 H -0.04 0.37 -0.27 -0.55 8.46 7.97 3mddA1 ARG 367 HA -0.04 0.05 0.48 -0.75 4.34 4.08 3mddA1 ARG 367 HB2 -0.05 0.06 0.23 -0.04 1.90 2.10 3mddA1 ARG 367 HB3 -0.05 0.02 -0.16 -0.04 1.80 1.57 3mddA1 ARG 367 HG2 -0.04 -0.08 -0.02 -0.04 1.67 1.48 3mddA1 ARG 367 HG3 -0.06 0.10 -0.00 -0.04 1.67 1.67 3mddA1 ARG 367 HD2 -0.05 0.32 0.09 -0.04 3.22 3.54 3mddA1 ARG 367 HD3 -0.06 -0.06 0.00 -0.04 3.22 3.06 3mddA1 ASP 368 H -0.03 0.66 0.04 -0.55 8.40 8.52 3mddA1 ASP 368 HA -0.05 -0.11 0.42 -0.75 4.63 4.13 3mddA1 ASP 368 HB2 0.00 0.16 0.18 -0.04 2.71 3.01 3mddA1 ASP 368 HB3 0.01 -0.07 -0.00 -0.04 2.70 2.60 3mddA1 ALA 369 H 0.02 0.63 -0.02 -0.55 8.40 8.49 3mddA1 ALA 369 HA 0.27 -0.03 0.32 -0.75 4.34 4.14 3mddA1 ALA 369 HB3 0.02 0.03 -0.05 -0.04 1.41 1.37 3mddA1 LYS 370 H 0.01 0.30 -0.59 -0.55 8.42 7.58 3mddA1 LYS 370 HA 0.02 0.04 0.37 -0.75 4.32 4.00 3mddA1 LYS 370 HB2 -0.02 0.11 0.09 -0.04 1.87 2.02 3mddA1 LYS 370 HB3 -0.04 0.09 0.06 -0.04 1.79 1.85 3mddA1 LYS 370 HG2 -0.04 0.01 -0.00 -0.04 1.46 1.38 3mddA1 LYS 370 HG3 -0.04 -0.06 -0.15 -0.04 1.46 1.16 3mddA1 LYS 370 HD2 -0.00 -0.01 0.10 -0.04 1.69 1.74 3mddA1 LYS 370 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 3mddA1 LYS 370 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.92 3mddA1 LYS 370 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 3mddA1 ILE 371 H -0.09 0.45 -0.10 -0.55 8.25 7.96 3mddA1 ILE 371 HA -0.09 0.05 0.36 -0.75 4.18 3.73 3mddA1 ILE 371 HB -0.40 -0.03 -0.10 -0.04 1.89 1.32 3mddA1 ILE 371 HG12 -0.35 -0.03 -0.04 -0.04 1.49 1.03 3mddA1 ILE 371 HG13 -0.20 0.18 0.12 -0.04 1.21 1.27 3mddA1 ILE 371 HG23 -0.25 -0.01 0.02 -0.04 0.93 0.66 3mddA1 ILE 371 HD13 -0.65 -0.04 -0.12 -0.04 0.88 0.02 3mddA1 TYR 372 H 0.10 0.42 -0.36 -0.55 8.29 7.90 3mddA1 TYR 372 HA 0.25 0.08 0.43 -0.75 4.56 4.57 3mddA1 TYR 372 HB2 0.02 0.34 0.18 -0.04 3.06 3.56 3mddA1 TYR 372 HB3 0.03 -0.04 0.07 -0.04 2.98 3.00 3mddA1 TYR 372 HD2 0.07 0.07 0.03 -0.04 7.15 7.27 3mddA1 TYR 372 HE2 0.06 0.03 -0.05 -0.04 6.85 6.85 3mddA1 GLN 373 H 0.09 0.37 -0.35 -0.55 8.47 8.04 3mddA1 GLN 373 HA 0.04 0.15 0.55 -0.75 4.36 4.34 3mddA1 GLN 373 HB2 0.02 0.20 0.09 -0.04 2.15 2.42 3mddA1 GLN 373 HB3 0.01 -0.15 0.14 -0.04 2.02 1.99 3mddA1 GLN 373 HG2 0.01 -0.05 -0.06 -0.04 2.40 2.26 3mddA1 GLN 373 HG3 0.04 0.12 -0.16 -0.04 2.39 2.35 3mddA1 GLN 373 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 3mddA1 GLN 373 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 3mddA1 ILE 374 H 0.06 0.44 -0.53 -0.55 8.25 7.67 3mddA1 ILE 374 HA -0.01 -0.01 0.93 -0.75 4.18 4.33 3mddA1 ILE 374 HB -0.04 0.04 0.15 -0.04 1.89 2.00 3mddA1 ILE 374 HG12 -0.04 -0.05 -0.04 -0.04 1.49 1.31 3mddA1 ILE 374 HG13 -0.02 -0.03 -0.49 -0.04 1.21 0.63 3mddA1 ILE 374 HG23 -0.09 -0.03 -0.14 -0.04 0.93 0.64 3mddA1 ILE 374 HD13 -0.08 0.01 -0.09 -0.04 0.88 0.68 3mddA1 TYR 375 H 0.18 0.58 0.19 -0.55 8.29 8.69 3mddA1 TYR 375 HA -0.06 -0.05 0.47 -0.75 4.56 4.17 3mddA1 TYR 375 HB2 -0.07 -0.04 0.10 -0.04 3.06 3.01 3mddA1 TYR 375 HB3 -0.14 -0.00 0.11 -0.04 2.98 2.91 3mddA1 TYR 375 HD2 -0.13 0.11 -0.08 -0.04 7.15 7.00 3mddA1 TYR 375 HE2 -0.31 -0.01 -0.08 -0.04 6.85 6.40 3mddA1 GLU 376 H -0.08 0.06 0.12 -0.55 8.60 8.15 3mddA1 GLU 376 HA -0.25 -0.04 0.30 -0.75 4.29 3.55 3mddA1 GLU 376 HB2 -0.96 0.20 -0.18 -0.04 2.09 1.10 3mddA1 GLU 376 HB3 -0.41 -0.01 0.17 -0.04 1.99 1.70 3mddA1 GLU 376 HG2 -0.39 -0.06 -0.06 -0.04 2.34 1.78 3mddA1 GLU 376 HG3 -0.42 0.02 -0.06 -0.04 2.34 1.84 3mddA1 GLY 377 H -0.15 -0.03 -0.15 -0.55 8.43 7.56 3mddA1 GLY 377 HA2 -0.13 -0.15 0.32 -0.51 4.01 3.54 3mddA1 GLY 377 HA3 -0.20 0.12 0.52 -0.51 4.01 3.94 3mddA1 THR 378 H -0.05 -0.07 0.09 -0.55 8.28 7.69 3mddA1 THR 378 HA -0.03 0.28 0.10 -0.75 4.39 3.99 3mddA1 THR 378 HB -0.01 0.12 0.28 -0.04 4.32 4.67 3mddA1 THR 378 HG23 -0.01 0.02 0.16 -0.04 1.22 1.35 3mddA1 ALA 379 H -0.01 0.51 0.25 -0.55 8.40 8.61 3mddA1 ALA 379 HA -0.00 0.15 0.41 -0.75 4.34 4.14 3mddA1 ALA 379 HB3 0.00 0.01 0.15 -0.04 1.41 1.54 3mddA1 GLN 380 H -0.00 0.11 -0.11 -0.55 8.47 7.92 3mddA1 GLN 380 HA 0.00 0.12 0.36 -0.75 4.36 4.09 3mddA1 GLN 380 HB2 0.00 -0.06 0.09 -0.04 2.15 2.14 3mddA1 GLN 380 HB3 0.01 0.04 -0.03 -0.04 2.02 2.00 3mddA1 GLN 380 HG2 0.01 0.05 0.03 -0.04 2.40 2.44 3mddA1 GLN 380 HG3 0.01 0.04 0.03 -0.04 2.39 2.43 3mddA1 GLN 380 HE21 0.00 0.05 0.04 -0.04 6.97 7.03 3mddA1 GLN 380 HE22 0.00 0.04 0.01 -0.04 7.69 7.70 3mddA1 ILE 381 H -0.01 0.09 -0.21 -0.55 8.25 7.58 3mddA1 ILE 381 HA 0.01 0.03 0.41 -0.75 4.18 3.87 3mddA1 ILE 381 HB -0.03 -0.03 0.08 -0.04 1.89 1.87 3mddA1 ILE 381 HG12 -0.00 0.04 0.08 -0.04 1.49 1.56 3mddA1 ILE 381 HG13 0.01 0.03 0.06 -0.04 1.21 1.27 3mddA1 ILE 381 HG23 -0.05 0.03 -0.10 -0.04 0.93 0.76 3mddA1 ILE 381 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.82 3mddA1 GLN 382 H -0.02 0.46 -0.50 -0.55 8.47 7.87 3mddA1 GLN 382 HA -0.02 0.00 0.37 -0.75 4.36 3.95 3mddA1 GLN 382 HB2 -0.01 0.23 0.11 -0.04 2.15 2.44 3mddA1 GLN 382 HB3 -0.01 0.01 0.03 -0.04 2.02 2.00 3mddA1 GLN 382 HG2 -0.04 0.39 -0.14 -0.04 2.40 2.57 3mddA1 GLN 382 HG3 -0.02 -0.05 -0.05 -0.04 2.39 2.22 3mddA1 GLN 382 HE21 -0.15 -0.08 0.06 -0.04 6.97 6.75 3mddA1 GLN 382 HE22 -0.11 0.45 0.08 -0.04 7.69 8.06 3mddA1 ARG 383 H 0.00 0.39 -0.22 -0.55 8.46 8.08 3mddA1 ARG 383 HA 0.01 0.05 0.48 -0.75 4.34 4.13 3mddA1 ARG 383 HB2 0.01 0.06 0.05 -0.04 1.90 1.98 3mddA1 ARG 383 HB3 0.01 -0.04 0.08 -0.04 1.80 1.81 3mddA1 ARG 383 HG2 0.01 0.27 0.22 -0.04 1.67 2.12 3mddA1 ARG 383 HG3 0.01 -0.06 0.04 -0.04 1.67 1.61 3mddA1 ARG 383 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 3mddA1 ARG 383 HD3 0.01 -0.05 -0.00 -0.04 3.22 3.13 3mddA1 ILE 384 H 0.02 0.40 -0.20 -0.55 8.25 7.92 3mddA1 ILE 384 HA 0.03 0.04 0.44 -0.75 4.18 3.93 3mddA1 ILE 384 HB 0.02 0.17 0.20 -0.04 1.89 2.24 3mddA1 ILE 384 HG12 0.03 -0.01 0.02 -0.04 1.49 1.48 3mddA1 ILE 384 HG13 0.02 0.08 0.01 -0.04 1.21 1.28 3mddA1 ILE 384 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 3mddA1 ILE 384 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.77 3mddA1 ILE 385 H 0.03 0.50 -0.18 -0.55 8.25 8.05 3mddA1 ILE 385 HA 0.06 0.02 0.46 -0.75 4.18 3.97 3mddA1 ILE 385 HB 0.02 0.15 0.13 -0.04 1.89 2.14 3mddA1 ILE 385 HG12 0.04 -0.06 0.00 -0.04 1.49 1.44 3mddA1 ILE 385 HG13 0.02 0.21 0.09 -0.04 1.21 1.49 3mddA1 ILE 385 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.82 3mddA1 ILE 385 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 3mddA1 ILE 386 H 0.04 0.54 -0.14 -0.55 8.25 8.14 3mddA1 ILE 386 HA 0.13 0.01 0.48 -0.75 4.18 4.04 3mddA1 ILE 386 HB 0.02 0.06 0.15 -0.04 1.89 2.09 3mddA1 ILE 386 HG12 -0.09 -0.01 -0.02 -0.04 1.49 1.34 3mddA1 ILE 386 HG13 -0.01 0.20 0.05 -0.04 1.21 1.41 3mddA1 ILE 386 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.81 3mddA1 ILE 386 HD13 -0.04 -0.00 -0.18 -0.04 0.88 0.62 3mddA1 ALA 387 H 0.07 0.65 -0.17 -0.55 8.40 8.41 3mddA1 ALA 387 HA 0.14 0.01 0.42 -0.75 4.34 4.16 3mddA1 ALA 387 HB3 0.06 0.03 0.11 -0.04 1.41 1.57 3mddA1 ARG 388 H 0.08 0.39 -0.30 -0.55 8.46 8.08 3mddA1 ARG 388 HA 0.06 0.04 0.42 -0.75 4.34 4.10 3mddA1 ARG 388 HB2 0.06 0.09 0.12 -0.04 1.90 2.13 3mddA1 ARG 388 HB3 0.07 0.07 0.12 -0.04 1.80 2.02 3mddA1 ARG 388 HG2 0.05 -0.02 -0.10 -0.04 1.67 1.56 3mddA1 ARG 388 HG3 0.05 -0.02 0.02 -0.04 1.67 1.68 3mddA1 ARG 388 HD2 0.06 -0.00 -0.07 -0.04 3.22 3.17 3mddA1 ARG 388 HD3 0.06 -0.02 -0.04 -0.04 3.22 3.18 3mddA1 GLU 389 H 0.12 0.51 -0.13 -0.55 8.60 8.56 3mddA1 GLU 389 HA 0.04 0.05 0.48 -0.75 4.29 4.11 3mddA1 GLU 389 HB2 0.28 0.09 0.14 -0.04 2.09 2.55 3mddA1 GLU 389 HB3 0.08 -0.08 0.02 -0.04 1.99 1.97 3mddA1 GLU 389 HG2 0.10 0.22 0.06 -0.04 2.34 2.67 3mddA1 GLU 389 HG3 0.14 -0.14 -0.11 -0.04 2.34 2.19 3mddA1 HIS 390 H 0.24 0.65 -0.13 -0.55 8.41 8.62 3mddA1 HIS 390 HA -0.06 0.02 0.40 -0.75 4.63 4.23 3mddA1 HIS 390 HB2 0.24 -0.03 0.08 -0.04 3.26 3.51 3mddA1 HIS 390 HB3 0.11 0.07 0.19 -0.04 3.20 3.52 3mddA1 HIS 390 HD2 0.18 -0.02 -0.02 -0.04 6.97 7.07 3mddA1 HIS 390 HE1 -0.16 -0.01 -0.06 -0.04 7.75 7.47 3mddA1 ILE 391 H 0.10 0.61 -0.02 -0.55 8.25 8.38 3mddA1 ILE 391 HA -0.13 0.00 0.39 -0.75 4.18 3.69 3mddA1 ILE 391 HB 0.04 0.29 0.22 -0.04 1.89 2.40 3mddA1 ILE 391 HG12 -0.05 -0.03 0.04 -0.04 1.49 1.41 3mddA1 ILE 391 HG13 -0.03 -0.06 0.05 -0.04 1.21 1.13 3mddA1 ILE 391 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.77 3mddA1 ILE 391 HD13 0.05 0.00 0.02 -0.04 0.88 0.91 3mddA1 GLY 392 H 0.02 0.44 -0.37 -0.55 8.43 7.97 3mddA1 GLY 392 HA2 0.00 -0.02 0.30 -0.51 4.01 3.79 3mddA1 GLY 392 HA3 -0.01 0.08 0.28 -0.51 4.01 3.85 3mddA1 ARG 393 H -0.06 0.46 -0.66 -0.55 8.46 7.65 3mddA1 ARG 393 HA -0.14 0.03 0.50 -0.75 4.34 3.97 3mddA1 ARG 393 HB2 -0.22 0.37 0.15 -0.04 1.90 2.16 3mddA1 ARG 393 HB3 -0.36 -0.10 0.09 -0.04 1.80 1.39 3mddA1 ARG 393 HG2 -0.22 -0.09 0.06 -0.04 1.67 1.38 3mddA1 ARG 393 HG3 -0.20 0.07 0.05 -0.04 1.67 1.55 3mddA1 ARG 393 HD2 -0.48 0.04 -0.02 -0.04 3.22 2.71 3mddA1 ARG 393 HD3 -0.24 0.02 0.06 -0.04 3.22 3.02 3mddA1 TYR 394 H 0.08 0.83 -0.24 -0.55 8.29 8.41 3mddA1 TYR 394 HA -0.07 0.08 0.69 -0.75 4.56 4.50 3mddA1 TYR 394 HB2 -0.11 0.14 0.17 -0.04 3.06 3.21 3mddA1 TYR 394 HB3 -0.07 -0.07 0.19 -0.04 2.98 2.99 3mddA1 TYR 394 HD2 -0.21 0.09 0.01 -0.04 7.15 7.01 3mddA1 TYR 394 HE2 -0.27 -0.02 -0.06 -0.04 6.85 6.46 3mddA1 LYS 395 H -0.06 0.16 -0.89 -0.55 8.42 7.08 3mddA1 LYS 395 HA 0.00 0.10 0.43 -0.75 4.32 4.10 3mddA1 LYS 395 HB2 -0.00 0.20 -0.03 -0.04 1.87 2.00 3mddA1 LYS 395 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 3mddA1 LYS 395 HG2 0.01 -0.07 -0.03 -0.04 1.46 1.32 3mddA1 LYS 395 HG3 0.01 0.02 0.05 -0.04 1.46 1.51 3mddA1 LYS 395 HD2 0.05 0.20 -0.66 -0.04 1.69 1.24 3mddA1 LYS 395 HD3 0.02 0.01 -0.28 -0.04 1.68 1.39 3mddA1 LYS 395 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.92 3mddA1 LYS 395 HE3 0.02 -0.04 -0.10 -0.04 2.99 2.83